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Processes and Procedures of the Higher Education Programs at Marshall Space Flight Center

The purpose of my research was to investigate the policies, processes, procedures and timelines for the higher education programs at Marshall Space Flight Center. The three higher education programs that comprised this research included: the Graduate Student Researchers Program (GSRP), the National Research Council/Resident Research Associateships Program (NRC/RRA) and the Summer Faculty Fellowship Program (SFFP). The GSRP award fellowships each year to promising U.S. graduate students whose research interest coincides with NASA's mission. Fellowships are awarded for one year and are renewable for up to three years to competitively selected students. Each year, the award provides students the opportunity to spend a period in residence at a NASA center using that installation's unique facilities. This program is renewable for three years, students must reapply. The National Research Council conducts the Resident Research Associateships Program (NRC/RRA), a national competition to identify outstanding recent postdoctoral scientists and engineers and experience senior scientists and engineers, for tenure as guest researchers at NASA centers. The Resident Research Associateship Program provides an opportunity for recipients of doctoral degrees to concentrate their research in association with NASA personnel, often as a culmination to formal career preparation. The program also affords established scientists and engineers an opportunity for research without any interruptions and distracting assignments generated from permanent career positions. All opportunities for research at NASA Centers are open to citizens of the U.S. and to legal permanent residents. The Summer Faculty Fellowship Program (SFFP) is conducted each summer. NASA awards research fellowships to university faculty through the NASA/American Society for Engineering Education. The program is designed to promote an exchange of ideas between university faculties, NASA scientists and engineers. Selected participants in fields of science, engineering, math, and other disciplines spend approximately 10 weeks working with their professional peers on research projects at NASA facilities. Workshops and seminars further enrich the experience. This program is only for U.S. citizens.

Pamala D. Heard↗

Polyimide Resins Resist Extreme Temperatures

Spacecraft and aerospace engines share a common threat: high temperature. The temperatures experienced during atmospheric reentry can reach over 2,000 F, and the temperatures in rocket engines can reach well over 5,000 F. To combat the high temperatures in aerospace applications, Dr. Ruth Pater of Langley Research Center developed RP-46, a polyimide resin capable of withstanding the most brutal temperatures. The composite material can push the service temperature to the limits of organic materials. Designed as an environmentally friendly alternative to other high-temperature resins, the RP-46 polyimide resin system was awarded a 1992 "R&D 100" award, named a "2001 NASA Technology of the Year," and later, due to its success as a spinoff technology, "2004 NASA Commercial Invention of the Year." The technology s commercial success also led to its winning the Langley s "Paul F. Holloway Technology Transfer Award" as well as "Richard T. Whitcom Aerospace Technology Transfer Award" both for 2004. RP-46 is relatively inexpensive and it can be readily processed for use as an adhesive, composite, resin molding, coating, foam, or film. Its composite materials can be used in temperatures ranging from minus 150 F to 2,300 F. No other organic materials are known to be capable of such wide range and extreme high-temperature applications. In addition to answering the call for environmentally conscious high-temperature materials, RP-46 provides a slew of additional advantages: It is extremely lightweight (less than half the weight of aluminum), chemical and moisture resistant, strong, and flexible. Pater also developed a similar technology, RP-50, using many of the same methods she used with RP-46, and very similar in composition to RP-46 in terms of its thermal capacity and chemical construction, but it has different applications, as this material is a coating as opposed to a buildable composite. A NASA license for use of this material outside of the Space Agency as well as additional government-funded testing proved that RP-46 is even more exceptional than originally thought.

Source record↗

ARES Biennial Report 2012 Final

Since the return of the first lunar samples, what is now the Astromaterials Research and Exploration Science (ARES) Directorate has had curatorial responsibility for all NASA-held extraterrestrial materials. Originating during the Apollo Program (1960s), this capability at Johnson Space Center (JSC) included scientists who were responsible for the science planning and training of astronauts for lunar surface activities as well as experts in the analysis and preservation of the precious returned samples. Today, ARES conducts research in basic and applied space and planetary science, and its scientific staff represents a broad diversity of expertise in the physical sciences (physics, chemistry, geology, astronomy), mathematics, and engineering organized into three offices (figure 1): Astromaterials Research (KR), Astromaterials Acquisition and Curation (KT), and Human Exploration Science (KX). Scientists within the Astromaterials Acquisition and Curation Office preserve, protect, document, and distribute samples of the current astromaterials collections. Since the return of the first lunar samples, ARES has been assigned curatorial responsibility for all NASA-held extraterrestrial materials (Apollo lunar samples, Antarctic meteorites - some of which have been confirmed to have originated on the Moon and on Mars - cosmic dust, solar wind samples, comet and interstellar dust particles, and space-exposed hardware). The responsibilities of curation consist not only of the longterm care of the samples, but also the support and planning for future sample collection missions and research and technology to enable new sample types. Curation provides the foundation for research into the samples. The Lunar Sample Facility and other curation clean rooms, the data center, laboratories, and associated instrumentation are unique NASA resources that, together with our staff's fundamental understanding of the entire collection, provide a service to the external research community, which relies on access to the samples. The curation efforts are greatly enhanced by a strong group of planetary scientists who conduct peerreviewed astromaterials research. Astromaterials Research Office scientists conduct peer-reviewed research as Principal or Co-Investigators in planetary science (e. g., cosmochemistry, origins of solar systems, Mars fundamental research, planetary geology and geophysics) and participate as Co-Investigators or Participating Scientists in many of NASA's robotic planetary missions. Since the last report, ARES has achieved several noteworthy milestones, some of which are documented in detail in the sections that follow. Within the Human Exploration Science Office, ARES is a world leader in orbital debris research, modeling and monitoring the debris environment, designing debris shielding, and developing policy to control and mitigate the orbital debris population. ARES has aggressively pursued refinements in knowledge of the debris environment and the hazard it presents to spacecraft. Additionally, the ARES Image Science and Analysis Group has been recognized as world class as a result of the high quality of near-real-time analysis of ascent and on-orbit inspection imagery to identify debris shedding, anomalies, and associated potential damage during Space Shuttle missions. ARES Earth scientists manage and continuously update the database of astronaut photography that is predominantly from Shuttle and ISS missions, but also includes the results of 40 years of human spaceflight. The Crew Earth Observations Web site (http://eol.jsc.nasa.gov/Education/ESS/crew.htm) continues to receive several million hits per month. ARES scientists are also influencing decisions in the development of the next generation of human and robotic spacecraft and missions through laboratory tests on the optical qualities of materials for windows, micrometeoroid/orbital debris shielding technology, and analog activities to assess surface science operations. ARES serves as host to numerous students and visiting scientists as part of the services provided to the research community and conducts a robust education and outreach program. ARES scientists are recognized nationally and internationally by virtue of their success in publishing in peer-reviewed journals and winning competitive research proposals. ARES scientists have won every major award presented by the Meteoritical Society, including the Leonard Medal, the most prestigious award in planetary science and cosmochemistry; the Barringer Medal, recognizing outstanding work in the field of impact cratering; the Nier Prize for outstanding research by a young scientist; and several recipients of the Nininger Meteorite Award. One of our scientists received the Department of Defense (DoD) Joint Meritorious Civilian Service Award (the highest civilian honor given by the DoD). ARES has established numerous partnerships with other NASA Centers, universities, and national laboratories. ARES scientists serve as journal editors, members of advisory panels and review committees, and society officers, and several scientists have been elected as Fellows in their professional societies. This biennial report summarizes a subset of the accomplishments made by each of the ARES offices and highlights participation in ongoing human and robotic missions, development of new missions, and planning for future human and robotic exploration of the solar system beyond low Earth orbit.

Stansbery, Eileen↗

The Evolution of Payload Data Capabilities on the Commercial Visiting Vehicles that Service the International Space Station

In 2008, NASA awarded the first contracts to U.S. commercial companies to deliver cargo and supplies to the International Space Station (ISS). These contracts, called the first phase of Commercial Resupply Services (CRS1), were awarded to Space Exploration Technologies (SpaceX) and Orbital Sciences. Under the CRS1 contracts, commercial visiting vehicles not only provide a couple tons of cargo to the ISS each mission, but they also provide the ability for payloads to be transferred to the ISS in an active, powered state. Prior to the start of the CRS1 program, most vehicles that serviced the ISS transported science experiments as passive cargo. Therefore, the CRS1 program through offering frequent flight opportunities with powered payload transport capability ushered in a new era in which NASA and payload developers could reimagine operational concepts for payloads during the transit phase to and from the ISS. To take advantage of this powered payload transport capability, NASA first added requirements under the CRS1 program for the commercial vehicles to provide telemetry monitoring services for pressurized payloads to give payload developers situational awareness during the transport phase. Since then, payload developer use-cases for visiting vehicle data services during free-flight have evolved with each new commercial visiting vehicle contract to cover a variety of payload monitoring and control abilities. Additional commercial contracts include the Commercial Crew Transportation Capability (CCtCap) contracts that were awarded to SpaceX and Boeing, and the second phase of Commercial Resupply Services (CRS2) contracts that were awarded to SpaceX, Orbital ATK (formerly Orbital Sciences), and Sierra Nevada Corporation. Commercial crew flights will commence in 2018, and the first flight under the CRS2 program is currently planned for 2019.

Wiggins, Lindsay M.↗

SBIR Phase II Final Report - Multi-Protocol Energy Management Gateway for Home-Area Networks

Significant amounts of electricity, natural gas, and heating oil are wasted by homeowners due to inefficient operation and inadequate maintenance of heating, ventilation, and air conditioning (HVAC) equipment. Coincident’s work under this award reduces energy waste, saves consumers money, and reduces carbon emissions. It does so in three ways: First, Coincident’s approach replaces the traditional thermostat with a wireless network of sensors and controllers that measure temperature, humidity and occupancy in multiple rooms in the house. The “Internet of Things” is a technology trend holding the promise of ubiquitous inexpensive sensors. The reality, however, is that energy and HVAC monitoring and management is a patchwork of incompatible protocols and expensive proprietary technologies. Coincident’s multi-protocol architecture, developed in part under this award tackles this problem and brings low cost interoperable sensor and control devices to market. Second, the Coincident system eliminates hard-to-program and rigid thermostat schedules and instead provides automatic operation of heating and cooling by combining individual temperature and comfort preferences with energy-saving targets, real-time utility use information, weather data, and room utilization patterns. Energy efficiency technology must be appealing to consumers otherwise it will not be used. The Coincident user interface has engaging features such as remote control from any smart phone or web browser and per-room performance breakdowns. Expected energy savings resulting from more efficient operation of heating and air conditioning equipment are in the range of 10-20%. Third, the Coincident system provides heating and air-conditioning contractors with fine-grained performance data for every residence they support (subject to customer privacy controls). This data is integrated from diverse networks within the residence and includes HVAC performance and fuel use data. This information allows the partner to validate energy savings and identify potential system faults (whether from installation problems or maintenance issues). When combined with professional installation as part of high-efficiency HVAC upgrade, energy savings levels of 20-30% can be achieved. Economic feasibility of energy efficiency technology is one of the key challenges addressed in this award. The Coincident system is engineered to be delivered at a disruptive price point, making the system financially feasible for new and retrofit homes of all types and sizes. The Coincident system is intended to be sold through the HVAC professional—the industry most capable of improving HVAC efficiency. Providing HVAC contractors with detailed home performance data motivates them to sell the product, provides them with maintenance and upgrade revenue opportunities, and therefore delivers customer savings and environmental benefits. Having demonstrated technical and financial feasibility, Coincident has won additional grants and awards, participated in pilot projects, started partnership discussions with several HVAC equipment vendors, and has lined up several large channel partners ready to participate in large pilot rollouts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Distributed Wind Competitiveness Improvement Project

The Competitiveness Improvement Project (CIP) is a periodic solicitation through the U.S. Department of Energy and its National Renewable Energy Laboratory. The Competitiveness Improvement Project (CIP) is a periodic solicitation through the U.S. Department of Energy and its National Renewable Energy Laboratory. Manufacturers of small and medium wind turbines are awarded cost-shared grants via a competitive process to optimize their designs, develop advanced manufacturing processes, and perform turbine testing. The goals of the CIP are to make wind energy cost competitive with other distributed generation technology and increase the number of wind turbine designs certified to national testing standards. This fact sheet describes the CIP and funding awarded as part of the project.ufacturers of small and medium wind turbines are awarded cost-shared grants via a competitive process to optimize their designs, develop advanced manufacturing processes, and perform turbine testing. The goals of the CIP are to make wind energy cost competitive with other distributed generation technology and increase the number of wind turbine designs certified to national testing standards. This fact sheet describes the CIP and funding awarded as part of the project.

17 WIND ENERGY↗

Hybrid Ultra‐Microporous Materials for Selective Xenon Adsorption and Separation

Abstract The demand for Xe/Kr separation continues to grow due to the industrial significance of high‐purity Xe gas. Current separation processes rely on energy intensive cryogenic distillation. Therefore, less energy intensive alternatives, such as physisorptive separation, using porous materials, are required. Herein we show that an underexplored class of porous materials called hybrid ultra‐microporous materials (HUMs) affords new benchmark selectivity for Xe separation from Xe/Kr mixtures. The isostructural materials, CROFOUR‐1‐Ni and CROFOUR‐2‐Ni, are coordination networks that have coordinatively saturated metal centers and two distinct types of micropores, one of which is lined by CrO 4 2− (CROFOUR) anions and the other is decorated by the functionalized organic linker. These nets offer unprecedented selectivity towards Xe. Modelling indicates that the selectivity of these nets is tailored by synergy between the pore size and the strong electrostatics afforded by the CrO 4 2− anions.

Mohamed, Mona H.↗

A new discovery of edge localized modes suppression using ICRH

Here, the high-confinement mode (H-mode) is very important for the fusion performance of ITER and future fusion reactors. The H-mode pedestal is a region featuring strongly reduced turbulence and transport just inside the limiting flux surface with strong plasma gradients, which drive edge localized modes (ELMs) in tokamaks. The ELMs, however, are quasiperiodic relaxations of the pedestal, resulting in a series of hot plasma eruptions similar to magnetospheric substorms, solar and stellar flares, which could potentially damage the ITER divertor plates and first walls. To mitigate and suppress the ELMs in H-mode plasmas, the fusion community has tried to develop effective actuators over the past two decades. Two separate excellent inventions have been awarded to recognize their achievements. The 2018 APS excellence award in Plasma Physics Research was given to Drs. Todd E. Evans, Max E. Fenstermacher, and Richard Alan Moyer for their first experimental demonstration of the stabilization of ELMs in high-confinement diverted discharges by application of very small edge-resonant magnetic perturbations, which led to the adoption of suppression coils in the ITER design. The 2018 Fusion Technology Award from the IEEE’s Nuclear and Plasma Science Society (NPSS) was given to Dr. Larry Baylor for his work designing the fueling, pumping and disruption mitigation system for the US ITER Project and for the implementation of pellet ELM mitigation for ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Shifting Sands: Modulating Interactions and Outputs of the CHIP‐Hsp70/HOP‐Hsp70 Protein Quality Control Complexes

The 70‐kilodalton heat shock protein (Hsp70) interacts with tetratricopeptide repeat (TPR) domains of CHIP (C‐terminus of Hsp70 Interacting Protein) and HOP (Hsp Organizing Protein) using a two‐carboxylate clamp binding mechanism. Differential affinity for the TPR domains of CHIP and HOP are achieved through interactions with the six residues preceding the carboxy‐terminal Asp 641 of Hsp70. In particular, phosphorylation of Hsp70 Thr 636 produces a dramatic swing in binding affinities that shift preferential formation of CHIP/Hsp70 complexes to preferential formation of HOP/Hsp70 complexes. Given that CHIP‐Hsp70 complexes promote ubiquitin‐mediated degradation of Hsp70‐chaperoned clients while HOP‐Hsp70 complexes promote refolding of Hsp70‐chaperoned clients, phosphorylation of Hsp70 Thr 636 acts as a switch that directs the output and function of cellular protein quality control. Herein, through biophysical assays and new structures of CHIP‐Hsp70 and Hop‐Hsp70 we identify the molecular mechanism that enables phosphorylation‐driven switching that directs interactions within the CHIP‐Hsp70/HOP‐Hsp70 protein quality control complexes. We also present a structure‐guided mutation of Hsp70 that bypasses Thr 636 phosphorylation‐driven switching by recovering affinity of CHIP for phosphorylated Hsp70, thereby redirecting Hsp70 to preferentially bind to CHIP. This structure‐guided mutation corrects a binding defect present in wild type CHIP and provides a system for studying the effect of shifting output of the CHIP‐Hsp70/HOP‐Hsp70 protein quality control complexes toward chaperoned ubiquitination via the CHIP‐Hsp70 complex. Support or Funding Information The authors acknowledge financial support from the US National Science Foundation (Award No. MCB 1552113 to RCP), the American Heart Association (Award No. 16SDG26960000 to RCP), the Burroughs Wellcome Fund (Award No. 1014031 to RCP), and institutional support from Miami University through the Robert H. and Nancy J. Blayney Professorship (to RCP). The Advanced Light Source is supported by the US Department of Energy under contract number DE‐AC03‐76SF00098 at Lawrence Berkeley National Laboratory.

Page, Richard C.↗

Interactions and Dynamics Within CHIP/Hsp70 Complexes

Interactions between the E3 ubiquitin ligase CHIP (C‐terminus of Hsp70 interacting protein) and the chaperone Hsp70 represent the physical intersection of two competing protein quality control efforts: refolding, and degradation. Interaction with CHIP allows for the formation of a productive encounter complex that facilitates ubiquitination of Hsp70‐bound substrates, thereby targeting those proteins for proteasomal degradation. Central to the CHIP/Hsp70 interaction are changes in structure and dynamics that occur upon binding. Although recruitment of Hsp70 to CHIP via interaction with the CHIP tetratricopeptide repeat (TPR) domain is well established, alterations in structure and dynamics of CHIP and Hsp70 upon binding are not well understood. Using NMR we describe residue‐level changes in dynamics to the CHIP‐TPR domain that occur upon binding Hsp70. We also utilize small angle X‐ray scattering (SAXS) and electron paramagnetic resonance (EPR) to identify motions with the CHIP/Hsp70 complex. Independent SAXS and EPR experiments both point to a mobile Hsp70 substrate binding domain that is only partially constrained through interactions with the CHIP‐TPR. Building upon static models of the full‐length CHIP/Hsp70 complex, afforded by our recent crystal structure of the CHIP‐TPR/Hsp70‐lid‐tail complex, we have assembled a dynamic model of the CHIP‐Hsp70 complex. This dynamic model sheds light on the function of the CHIP/Hsp70 chaperoned ubiquitination complex and how CHIP harnesses dynamics of Hsp70 to overcome significant distance separations identified in earlier static models of the CHIP/Hsp70 complex. Support or Funding Information The authors acknowledge financial support from the US National Science Foundation (Award No. MCB 1552113 to RCP), the American Heart Association (Award No. 16SDG26960000 to RCP), the Burroughs Wellcome Fund (Award No. 1014031 to RCP), and institutional support from Miami University through the Robert H. and Nancy J. Blayney Professorship (to RCP). The Advanced Light Source is supported by the US Department of Energy under contract number DE‐AC03‐76SF00098 at Lawrence Berkeley National Laboratory.

Mannion, Matthew M.↗

WE-H-204-00: History Committee Symposium

“William D. Coolidge, Inventor of the Modern X-ray Tube” David J. Allard, M.S., CHP - Director, PA DEP Bureau of Radiation Protection William David Coolidge 1873–1975 was a research scientist and inventor of the modern X-ray tube. Besides Roentgen, with his 1895 discovery and subsequent studies of X-rays, perhaps no other individual contributed more to the advancement of X-ray technology than did Coolidge. He was born in Hudson, MA and received his Bachelor of Science degree from MIT in 1896. That same year he went to Europe to study under renowned physicists of the time. Coolidge received his Ph.D. summa cum laude from the University of Leipzig in 1899 and soon after joined the staff of MIT. While studying at Leipzig, he met Roentgen. In 1905 he was asked to join the newly established General Electric Research Laboratory in Schenectady, NY. He promptly began fundamental work on the production of ductile tungsten filaments as a replacement for fragile carbon filaments used in incandescent light bulbs. This improved light bulb was brought to market by GE in 1911. It was subsequent application of his tungsten work that led Coolidge to his studies in X ray production. Circa 1910, the state-of-the-art X-ray tube was a “gas tube” or “cold cathode” type tube. These crude X-ray tubes relied on residual gas molecules as a source of electrons for bombardment of low to medium atomic number metal targets. In 1912 Coolidge described the use of tungsten as an improved anode target material for X-ray tubes. Shortly after in 1913 he published a paper in Physical Review describing “A Powerful Roentgen Ray Tube With a Pure Electron Discharge.” This tube used a tungsten filament as a thermionic source of electrons under high vacuum to bombard a tungsten anode target. Great improvements in X-ray tube stability, output and performance were obtained with the “hot cathode” or “Coolidge tube.” With some variation in filament and target geometry, this 100 year old invention is the same basic X-ray tube used today in medicine, research and industry. In 1932 Coolidge became Director of the GE Laboratory, then in 1940 Vice-President and Director of Research. In 1941 he was a member of a small committee, appointed by President Franklin D. Roosevelt, to evaluate the military importance of research on uranium. This committee’s report led to the establishment of the Manhattan Engineering District for nuclear weapons development during WWII. Coolidge lived to be over 100 years old, he had 83 patents to his credit, numerous awards and honorary degrees, and in 1975 was elected to the National Inventor’s Hall of Fame. At the time he was the only inventor to receive this honor in his lifetime. Dr. Coolidge was also the first recipient of the AAPM’s highest science award - named in his honor. From notes of a day-long interview with Coolidge’s son Lawrence in the mid-1990s, previous biographies, publications, books, GE literature, historic photographs, e.g., a wonderful 1874 photo stereoview card with 1 year old baby “Willie Coolidge”, and other artifacts in the author’s collection, this presentation will review Dr. Coolidge’s amazing life, work, accomplishments and awards. “History and Archives Resources at AIP for AAPM and its Members” Gregory A. Good, Ph.D. - Director, AIP Center for History of Physics Melanie J. Mueller, MLIS - Acting Director, AIP Niels Bohr Library & Archives The American Institute of Physics established the Center for History of Physics and the Niels Bohr Library & Archives in the 1960s. Our shared mission is: To preserve and make known the history of the physical sciences. This talk will explore the many ways that AIP’s two history programs support the historical and archival activities of AAPM. Topics will include our ongoing oral history program, web outreach through exhibits and teaching guides, and archiving for AAPM and other Member Societies. We will focus in particular on materials in our collections related to the history of medical physics and to the history of AAPM. We will unveil and demonstrate a new “Archives Portal” that we are designing specifically to be useful to AAPM and its members. Learning Objectives: Study the background of the medical physicist - William David Coolidge Examine the time-line for his success Review the publications conceptualizing his works and progressions Realize what he invented Evaluate the importance of the invention Relate the success to national prominence Uncover how he influenced medical physicists today Find out how he was celebrated by the AAPM View the AIP established Center for History of Physics Consider the significant efforts and vision to preserve the history of medical physics Learn about the Niels Bohr Library & Archives Look back in time at medical physics in the 1960s Unveil and demonstrate a new “Archives Portal” that will be useful to AAPM.

61 RADIATION PROTECTION AND DOSIMETRY↗

WE-H-204-01: William D. Coolidge, Inventor of the Modern X-Ray Tube

“William D. Coolidge, Inventor of the Modern X-ray Tube” David J. Allard, M.S., CHP - Director, PA DEP Bureau of Radiation Protection William David Coolidge 1873–1975 was a research scientist and inventor of the modern X-ray tube. Besides Roentgen, with his 1895 discovery and subsequent studies of X-rays, perhaps no other individual contributed more to the advancement of X-ray technology than did Coolidge. He was born in Hudson, MA and received his Bachelor of Science degree from MIT in 1896. That same year he went to Europe to study under renowned physicists of the time. Coolidge received his Ph.D. summa cum laude from the University of Leipzig in 1899 and soon after joined the staff of MIT. While studying at Leipzig, he met Roentgen. In 1905 he was asked to join the newly established General Electric Research Laboratory in Schenectady, NY. He promptly began fundamental work on the production of ductile tungsten filaments as a replacement for fragile carbon filaments used in incandescent light bulbs. This improved light bulb was brought to market by GE in 1911. It was subsequent application of his tungsten work that led Coolidge to his studies in X ray production. Circa 1910, the state-of-the-art X-ray tube was a “gas tube” or “cold cathode” type tube. These crude X-ray tubes relied on residual gas molecules as a source of electrons for bombardment of low to medium atomic number metal targets. In 1912 Coolidge described the use of tungsten as an improved anode target material for X-ray tubes. Shortly after in 1913 he published a paper in Physical Review describing “A Powerful Roentgen Ray Tube With a Pure Electron Discharge.” This tube used a tungsten filament as a thermionic source of electrons under high vacuum to bombard a tungsten anode target. Great improvements in X-ray tube stability, output and performance were obtained with the “hot cathode” or “Coolidge tube.” With some variation in filament and target geometry, this 100 year old invention is the same basic X-ray tube used today in medicine, research and industry. In 1932 Coolidge became Director of the GE Laboratory, then in 1940 Vice-President and Director of Research. In 1941 he was a member of a small committee, appointed by President Franklin D. Roosevelt, to evaluate the military importance of research on uranium. This committee’s report led to the establishment of the Manhattan Engineering District for nuclear weapons development during WWII. Coolidge lived to be over 100 years old, he had 83 patents to his credit, numerous awards and honorary degrees, and in 1975 was elected to the National Inventor’s Hall of Fame. At the time he was the only inventor to receive this honor in his lifetime. Dr. Coolidge was also the first recipient of the AAPM’s highest science award - named in his honor. From notes of a day-long interview with Coolidge’s son Lawrence in the mid-1990s, previous biographies, publications, books, GE literature, historic photographs, e.g., a wonderful 1874 photo stereoview card with 1 year old baby “Willie Coolidge”, and other artifacts in the author’s collection, this presentation will review Dr. Coolidge’s amazing life, work, accomplishments and awards. “History and Archives Resources at AIP for AAPM and its Members” Gregory A. Good, Ph.D. - Director, AIP Center for History of Physics Melanie J. Mueller, MLIS - Acting Director, AIP Niels Bohr Library & Archives The American Institute of Physics established the Center for History of Physics and the Niels Bohr Library & Archives in the 1960s. Our shared mission is: To preserve and make known the history of the physical sciences. This talk will explore the many ways that AIP’s two history programs support the historical and archival activities of AAPM. Topics will include our ongoing oral history program, web outreach through exhibits and teaching guides, and archiving for AAPM and other Member Societies. We will focus in particular on materials in our collections related to the history of medical physics and to the history of AAPM. We will unveil and demonstrate a new “Archives Portal” that we are designing specifically to be useful to AAPM and its members. Learning Objectives: Study the background of the medical physicist - William David Coolidge Examine the time-line for his success Review the publications conceptualizing his works and progressions Realize what he invented Evaluate the importance of the invention Relate the success to national prominence Uncover how he influenced medical physicists today Find out how he was celebrated by the AAPM View the AIP established Center for History of Physics Consider the significant efforts and vision to preserve the history of medical physics Learn about the Niels Bohr Library & Archives Look back in time at medical physics in the 1960s Unveil and demonstrate a new “Archives Portal” that will be useful to AAPM.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

WE-H-204-02: Part 1: History and Archives Resources at AIP for AAPM and Its Members

“William D. Coolidge, Inventor of the Modern X-ray Tube” David J. Allard, M.S., CHP - Director, PA DEP Bureau of Radiation Protection William David Coolidge 1873–1975 was a research scientist and inventor of the modern X-ray tube. Besides Roentgen, with his 1895 discovery and subsequent studies of X-rays, perhaps no other individual contributed more to the advancement of X-ray technology than did Coolidge. He was born in Hudson, MA and received his Bachelor of Science degree from MIT in 1896. That same year he went to Europe to study under renowned physicists of the time. Coolidge received his Ph.D. summa cum laude from the University of Leipzig in 1899 and soon after joined the staff of MIT. While studying at Leipzig, he met Roentgen. In 1905 he was asked to join the newly established General Electric Research Laboratory in Schenectady, NY. He promptly began fundamental work on the production of ductile tungsten filaments as a replacement for fragile carbon filaments used in incandescent light bulbs. This improved light bulb was brought to market by GE in 1911. It was subsequent application of his tungsten work that led Coolidge to his studies in X ray production. Circa 1910, the state-of-the-art X-ray tube was a “gas tube” or “cold cathode” type tube. These crude X-ray tubes relied on residual gas molecules as a source of electrons for bombardment of low to medium atomic number metal targets. In 1912 Coolidge described the use of tungsten as an improved anode target material for X-ray tubes. Shortly after in 1913 he published a paper in Physical Review describing “A Powerful Roentgen Ray Tube With a Pure Electron Discharge.” This tube used a tungsten filament as a thermionic source of electrons under high vacuum to bombard a tungsten anode target. Great improvements in X-ray tube stability, output and performance were obtained with the “hot cathode” or “Coolidge tube.” With some variation in filament and target geometry, this 100 year old invention is the same basic X-ray tube used today in medicine, research and industry. In 1932 Coolidge became Director of the GE Laboratory, then in 1940 Vice-President and Director of Research. In 1941 he was a member of a small committee, appointed by President Franklin D. Roosevelt, to evaluate the military importance of research on uranium. This committee’s report led to the establishment of the Manhattan Engineering District for nuclear weapons development during WWII. Coolidge lived to be over 100 years old, he had 83 patents to his credit, numerous awards and honorary degrees, and in 1975 was elected to the National Inventor’s Hall of Fame. At the time he was the only inventor to receive this honor in his lifetime. Dr. Coolidge was also the first recipient of the AAPM’s highest science award - named in his honor. From notes of a day-long interview with Coolidge’s son Lawrence in the mid-1990s, previous biographies, publications, books, GE literature, historic photographs, e.g., a wonderful 1874 photo stereoview card with 1 year old baby “Willie Coolidge”, and other artifacts in the author’s collection, this presentation will review Dr. Coolidge’s amazing life, work, accomplishments and awards. “History and Archives Resources at AIP for AAPM and its Members” Gregory A. Good, Ph.D. - Director, AIP Center for History of Physics Melanie J. Mueller, MLIS - Acting Director, AIP Niels Bohr Library & Archives The American Institute of Physics established the Center for History of Physics and the Niels Bohr Library & Archives in the 1960s. Our shared mission is: To preserve and make known the history of the physical sciences. This talk will explore the many ways that AIP’s two history programs support the historical and archival activities of AAPM. Topics will include our ongoing oral history program, web outreach through exhibits and teaching guides, and archiving for AAPM and other Member Societies. We will focus in particular on materials in our collections related to the history of medical physics and to the history of AAPM. We will unveil and demonstrate a new “Archives Portal” that we are designing specifically to be useful to AAPM and its members. Learning Objectives: Study the background of the medical physicist - William David Coolidge Examine the time-line for his success Review the publications conceptualizing his works and progressions Realize what he invented Evaluate the importance of the invention Relate the success to national prominence Uncover how he influenced medical physicists today Find out how he was celebrated by the AAPM View the AIP established Center for History of Physics Consider the significant efforts and vision to preserve the history of medical physics Learn about the Niels Bohr Library & Archives Look back in time at medical physics in the 1960s Unveil and demonstrate a new “Archives Portal” that will be useful to AAPM.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

WE-H-204-03: Part 2: History and Archives Resources at AIP for AAPM and Its Members

“William D. Coolidge, Inventor of the Modern X-ray Tube” David J. Allard, M.S., CHP - Director, PA DEP Bureau of Radiation Protection William David Coolidge 1873–1975 was a research scientist and inventor of the modern X-ray tube. Besides Roentgen, with his 1895 discovery and subsequent studies of X-rays, perhaps no other individual contributed more to the advancement of X-ray technology than did Coolidge. He was born in Hudson, MA and received his Bachelor of Science degree from MIT in 1896. That same year he went to Europe to study under renowned physicists of the time. Coolidge received his Ph.D. summa cum laude from the University of Leipzig in 1899 and soon after joined the staff of MIT. While studying at Leipzig, he met Roentgen. In 1905 he was asked to join the newly established General Electric Research Laboratory in Schenectady, NY. He promptly began fundamental work on the production of ductile tungsten filaments as a replacement for fragile carbon filaments used in incandescent light bulbs. This improved light bulb was brought to market by GE in 1911. It was subsequent application of his tungsten work that led Coolidge to his studies in X ray production. Circa 1910, the state-of-the-art X-ray tube was a “gas tube” or “cold cathode” type tube. These crude X-ray tubes relied on residual gas molecules as a source of electrons for bombardment of low to medium atomic number metal targets. In 1912 Coolidge described the use of tungsten as an improved anode target material for X-ray tubes. Shortly after in 1913 he published a paper in Physical Review describing “A Powerful Roentgen Ray Tube With a Pure Electron Discharge.” This tube used a tungsten filament as a thermionic source of electrons under high vacuum to bombard a tungsten anode target. Great improvements in X-ray tube stability, output and performance were obtained with the “hot cathode” or “Coolidge tube.” With some variation in filament and target geometry, this 100 year old invention is the same basic X-ray tube used today in medicine, research and industry. In 1932 Coolidge became Director of the GE Laboratory, then in 1940 Vice-President and Director of Research. In 1941 he was a member of a small committee, appointed by President Franklin D. Roosevelt, to evaluate the military importance of research on uranium. This committee’s report led to the establishment of the Manhattan Engineering District for nuclear weapons development during WWII. Coolidge lived to be over 100 years old, he had 83 patents to his credit, numerous awards and honorary degrees, and in 1975 was elected to the National Inventor’s Hall of Fame. At the time he was the only inventor to receive this honor in his lifetime. Dr. Coolidge was also the first recipient of the AAPM’s highest science award - named in his honor. From notes of a day-long interview with Coolidge’s son Lawrence in the mid-1990s, previous biographies, publications, books, GE literature, historic photographs, e.g., a wonderful 1874 photo stereoview card with 1 year old baby “Willie Coolidge”, and other artifacts in the author’s collection, this presentation will review Dr. Coolidge’s amazing life, work, accomplishments and awards. “History and Archives Resources at AIP for AAPM and its Members” Gregory A. Good, Ph.D. - Director, AIP Center for History of Physics Melanie J. Mueller, MLIS - Acting Director, AIP Niels Bohr Library & Archives The American Institute of Physics established the Center for History of Physics and the Niels Bohr Library & Archives in the 1960s. Our shared mission is: To preserve and make known the history of the physical sciences. This talk will explore the many ways that AIP’s two history programs support the historical and archival activities of AAPM. Topics will include our ongoing oral history program, web outreach through exhibits and teaching guides, and archiving for AAPM and other Member Societies. We will focus in particular on materials in our collections related to the history of medical physics and to the history of AAPM. We will unveil and demonstrate a new “Archives Portal” that we are designing specifically to be useful to AAPM and its members. Learning Objectives: Study the background of the medical physicist - William David Coolidge Examine the time-line for his success Review the publications conceptualizing his works and progressions Realize what he invented Evaluate the importance of the invention Relate the success to national prominence Uncover how he influenced medical physicists today Find out how he was celebrated by the AAPM View the AIP established Center for History of Physics Consider the significant efforts and vision to preserve the history of medical physics Learn about the Niels Bohr Library & Archives Look back in time at medical physics in the 1960s Unveil and demonstrate a new “Archives Portal” that will be useful to AAPM.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NbTaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to run the calculations is the closed-source Vienna Ab-Initio Simulation Package (VASP). The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 8. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 10,500 randomized atomic structures over 105 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. 0.POSCAR: input file that defines the atomic structure of a system 3. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 4. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 6. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 7. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 8. OUTCARL: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 10. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 11. vasprun.xml: contains similar information to OUTCAR, but in an xml format. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216.

36 MATERIALS SCIENCE↗

NbTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-tantalum (Nb-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗

TaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-vanadium (Tanu-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the element V. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗

NbV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-vanadium (Nb-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗