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At least 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials

Abstract Predictive materials synthesis is the primary bottleneck in realizing functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error and there are no known predictive schemes to design synthesis parameters for materials. We use offline reinforcement learning (RL) to predict optimal synthesis schedules, i.e., a time-sequence of reaction conditions like temperatures and concentrations, for the synthesis of semiconducting monolayer MoS 2 using chemical vapor deposition. The RL agent, trained on 10,000 computational synthesis simulations, learned threshold temperatures and chemical potentials for onset of chemical reactions and predicted previously unknown synthesis schedules that produce well-sulfidized crystalline, phase-pure MoS 2 . The model can be extended to multi-task objectives such as predicting profiles for synthesis of complex structures including multi-phase heterostructures and can predict long-time behavior of reacting systems, far beyond the domain of molecular dynamics simulations, making these predictions directly relevant to experimental synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Structural Modifications And Mechanical Degradation Of Ion Irradiated Glassy Polymer Carbon

The TRISO fuel has been used in some of the Generation IV nuclear reactor designs. It consists of a fuel kernel of UOx coated with several layers of materials with different functions. Pyrolytic carbon (PyC) is one of the materials in the layers. In this study we investigate the possibility of using Glassy Polymeric Carbon (GPC) as an alternative to PyC. GPC is used for artificial heart valves, heat-exchangers, and other high-tech products developed for the space and medical industries. This lightweight material can maintain dimensional and chemical stability in adverse environment and very high temperatures (up to 3000 deg. C). In this work, we are comparing the changes in physical and microstructure properties of GPC after exposure to irradiation fluence of 5 MeV Ag equivalent to a 1 displacement per atom (dpa) at samples prepared at 1000, 1500 and 2000 deg. C. The GPC material is manufactured and tested at the Center for Irradiation Materials (CIM) at Alabama A and M University. Transmission electron microscopy (TEM) and Raman spectroscopy were used for analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Finite-temperature Casimir effect in the presence of nonlinear dielectrics

Starting from a Lagrangian, the electromagnetic field in the presence of a nonlinear dielectric medium is quantized using path-integral techniques, and correlation functions of different fields are calculated. The susceptibilities of the nonlinear medium are obtained, and their relations to coupling functions are determined. Finally, the Casimir energy and force in the presence of a nonlinear medium at finite temperature are calculated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

High Pressure Response of Siliceous Materials

Several siliceous (i.e., materials containing, resembling, relating to or consisting of silica or silicon dioxide) materials were examined in this study conducted by Oak Ridge National Laboratory and sponsored by the US Army TARDEC. Some were glasses (fused silica or fused quartz, Starphire soda lime silicate glass, hydrated Starphire, BOROFLOAT borosilicate glass, an iron-containing soda lime silicate glass, opal (a hydrated silicate glass), ROBAX glass ceramic, and others were single crystal (α-quartz) and polycrystalline (Coesite - a high pressure phase of crystalline quartz) ceramics. Some of these materials are presently used in transparent armor systems or are under consideration for such. The testing of these materials allowed for comparisons of glass types, glass versus glass ceramics, effect of water content, and comparison of amorphous versus crystalline materials of the same composition. The responses of these materials to high pressure loading were studied using spherical indentation testing, diamond anvil cell testing, and laser shock testing. So besides the focus of this study being on the siliceous materials, as much emphasis was placed on the efficacy of these three test methods to exploit high pressure responses. Each test is different and enables the study of different aspects of high pressure response as highlighted below. 1. Spherical indentation, when using small indenter diameters, produces both high pressure and shear, and the loading and unloading histories enabled quantification of apparent yield stress and semi-quantification of energy absorption capability (hysteresis) of the various siliceous materials. 2. Diamond anvil cell testing produces a hydrostatic stress, and when concurrently used with Raman Spectroscopy, enabled the potential identification of changes of state of material as a function of quantified pressure for the various siliceous materials. Permanent densification was also detectable. 3. Laser shock testing produces high pressures but under dynamic conditions (impact event less than 30 ns), so this enabled the study of the effect of rate on high pressure. A previously unobserved damage mechanism was revealed with this testing, and the ease or difficulty of laser-shock-induced damage initiation was deemed to be relatable to the native surface flaw population that exists on these materials.

Wereszczak, Andrew A.↗
NASA NTRS1984

Microwave dielectric properties of plant materials

Three waveguide transmission systems covering the 1-2, 3.5-6.5, and 7.5-8.5 GHZ bands were used to measure the dielectric properties of vegetation material as a function of moisture content and microwave frequency. The materials measured included, primarily, the leaves and stalks of corn and wheat. Dielectric measurements also were made of the liquid included in the vegetation material after it was extracted from the vegetation by mechanical means. The extracted liquids were found to have an equivalent NaCl salinity of about 10 per mil, which can have a significant effect on the dielectric loss at frequencies below 5 GHz. The results of attempts to model the dielectric constant of the vegetatioon-water mixture in terms of the dielectric constants and volume fractions of its constituent parts (i.e., bulk vegetation, air, bound water, and free water) are discussed. Additionally, measurements of the temporal variations in the total attenuation at 10.2 GHz are presented for a corn canopy and a soybean canopy.

Ulaby, F. T.↗
NASA NTRS1993

Internal strain analysis of ceramics using scanning laser acoustic microscopy

Quantitative studies of material behavior characteristics are essential for predicting the functionality of a material under its operating conditions. A nonintrusive methodology for measuring the in situ strain of small dimeter (to 11 microns) ceramic fibers under uniaxial tensile loading and the local internal strains of ceramics and ceramic composites under flexural loading is introduced. The strain measurements and experimentally observed mechanical behavior are analyzed in terms of the microstructural development and fracture behavior of each test specimen evaluated. Measurement and analysis of Nicalon silicon carbide (SiC) fiber (15 microns diameter) indicate that the mean elastic modulus of the individual fiber is 185.3 GPa. Deviations observed in the experimentally determined elastic modulus values between specimens were attributed to microstructural variations which occur during processing. Corresponding variations in the fracture surface morphology were also observed. The observed local mechanical behavior of a lithium alumino-silicate (LAS) glass ceramic, a LAS/SiC monofilament composite, and a calcium alumino-silicate (CAS)/SiC fully reinforced composite exhibits nonlinearities and apparent hysteresis due to the subcritical mechanical loading. Local hysteresis in the LAS matrices coincided with the occurrence of multiple fracture initiation sites, localized microcracking, and secondary cracking. The observed microcracking phenomenon was attributed to stress relaxation of residual stresses developed during processing, and local interaction of the crack front with the microstructure. The relaxation strain and stress predicted on apparent mechanical hysteresis effects were defined and correlated with the magnitude of the measured fracture stress for each specimen studied. This quantitative correlation indicated a repeatable measure of the stress at which matrix microcracking occurred for stress relief of each material system. Stress relaxation occurred prior to the onset of steady state cracking conditions. The relaxation stress occurred at 18.5 percent of the fracture stress in LAS and 11.0 percent of the yield stress in CAS/SiC. The relaxation stress ratio was dependent upon the dominant fracture mode of the LAS/SiC specimens. Relaxation stress ratios greater than 0.30 were observed for specimens which fractured due to shear at the fiber matrix interface; specimens which fracture due to tensile cracking had relaxation stress ratios less than 0.30. The stress relaxation ratio appeared to be a specific characteristic of the glass ceramic material. The measured stress relaxation for LAS indicated a measure of the inherent residual stresses in the material due to processing and suggested localized toughening mechanisms for brittle material structures.

Kent, Renee M.↗
DOE OSTI2021

Material properties and mechanical behaviour of functionally graded steel produced by wire-arc additive manufacturing

Metal Big Area Additive Manufacturing is an additive manufacturing technique based on Gas Metal Arc Welding (GMAW) with the option to use many shielding gases, and materials. The system is equipped with a dual torch design allowing for printing different materials; in our study, AISI 410 stainless steel and AWS ER70S-6 mild steel are both printed in the same component. Different print strategies were designed to highlight changes in material and mechanical properties. Deformation behaviour of a materials’ interface was analysed by two-dimensional digital image correlation of uniaxial tensile specimens in displacement-controlled tests. Instances of non-homogeneous local strains adjacent to the interface are observed, as well as variability in mechanical behaviour and microstructure based on location within the print. Optical and electron microscopy are used to evaluate three microstructural zones in a 5 mm range of the interface between mild steel and stainless steel. Areas far from the interface produced polygonal ferrite and pearlite, while areas close to the interface produced acicular ferrite and bainite. Chromium redistribution profiles are dependent on the print strategy used, as shown by scanning electron microscopy with Energy dispersive spectroscopy. Evidence produced via electron backscatter diffraction is shown to support the argument that transformation induced plasticity is not the cause for the non-homogeneous deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Polytypism in superhard transition-metal triborides

The quest of novel compounds with special structures and unusual functionalities continues to be a central challenge to modern materials science. Even though their exact structures have puzzled scientists for decades, superhard transition-metal borides (TMBs) have long been believed to exist only in simple crystal structures. Here, we report on a polytypic phenomenon in superhard WB3 and MoB3 with a series of energetically degenerate structures due to the random stacking of metal layers amongst the interlocking boron layers. Such polytypism can create a multiphase solid-solution compound with a large number of interfaces amongst different polytypes, and these interfaces will strongly hinder the interlayer sliding movement within each polytype, thereby further increase the hardness of this particular material. Furthermore, in contrast to the conventional knowledge that intrinsically strong chemical bonds in superhard materials should lead to high lattice thermal conductivity, the polytypic TMB3 manifest anomalously low lattice thermal conductivity due to structural disorders and phonon folding. These findings promise to open a new avenue to searching for novel superhard materials with additional functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Engineering the Interface Between Inorganic Materials and Cells

To further optimize cell function in hybrid “living materials”, it would be advantageous to render mammalian cells responsive to novel “orthogonal” cues, i.e. signals they would not ordinarily respond to but that can be engineered to feed into defined intracellular signaling pathways. We recently developed an optogenetic method, based on A. thaliana Cry2, for rapid and reversible protein oligomerization in response to blue light. We also demonstrated the ability to use this method to channel the light input into several defined signaling pathways, work that will enhance communication between inorganic devices and living systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Complementing a continuum thermodynamic approach to constitutive modeling with symbolic regression

Here, an interpretable machine learning method, physics-informed genetic programming-based symbolic regression (P-GPSR), is integrated into a continuum thermodynamic approach to developing constitutive models. The proposed strategy for combining a thermodynamic analysis with P-GPSR is demonstrated by generating a yield function for an idealized material with voids, i.e., the Gurson yield function. First, a thermodynamic-based analysis is used to derive model requirements that are exploited in a custom P-GPSR implementation as fitness criteria or are strongly enforced in the solution. The P-GPSR implementation improved accuracy, generalizability, and training time compared to the same GPSR code without physics-informed fitness criteria. The yield function generated through the P-GPSR framework is in the form of a composite function that describes a class of materials and is characteristically more interpretable than GPSR-derived equations. The physical significance of the input functions learned by P-GPSR within the composite function is acquired from the thermodynamic analysis. Fundamental explanations of why the implemented P-GPSR capabilities improve results over a conventional GPSR algorithm are provided.

42 ENGINEERING↗
NASA NTRS1967

Theoretical studies on the relationship between the thermionic work functions of refractory-metal intermetallic compounds and their electronic and crystal structures Final summary report

The Group VIA-Re binary systems are characterized by the presence of several intermediate phases. The u phase is present in all of the systems, but the a-Mn phases occur in only the Mo-Re and W-Re systems. The occurrence of these intermediate phases appears to be governed largely by electronic factors and is predictable on the basis of electron/atom ratio. The thermionic work functions of the intermediate phase materials were experimentally determined. function and the screening of the outermost electrons in the Group VIA metals was found. A correlation between the work As might be expected for purely metallic substances, the work functions were relatively high, in the range 4. 5 to 5. 0 eV, and in each case were bracketed by the work functions of the pure constituents. A discontinuous change in the average work function with composition is proposed, based on a thermodynamical treatment of the electron vapor.

REFRACTORY METAL↗
DOE OSTI2010

Integrated power electronics using a ferrite%3CU%2B2010%3Ebased low%3CU%2B2010%3Etemperature co%3CU%2B2010%3Efired ceramic materials system.

This paper discusses a new approach to making hybrid power electronic circuits by combining a low-temperature (850 C to 950 C) co-fired ceramic (LTCC) substrate, planar LTCC ferrite transformers/inductors and integrated passive components into a multilayer monolithic package using a ferrite-based LTCC material system. A ferrite tape functions as the base material for this LTCC system. The material system includes physically and chemically compatible dielectric paste, dielectric tape and conductor materials which can be co-fired with the base ferrite LTCC tape to create sintered devices with excellent magnetic coupling, high permeability ({approx}400), high resistivity (> 10{sup 12} {Omega} {center_dot} cm) and good saturation ({approx}0.3 T). The co-fired ferrite and dielectric materials can be used as a substrate for attaching or housing semiconductor components and other discrete devices that are part of the power electronics system. Furthermore, the ability to co-fire the ferrite with dielectric and conductor materials allows for the incorporation of embedded passives in the multilayer structure to create hybrid power electronic circuits. Overall this thick film material set offers a unique approach to making hybrid power electronics and could potentially allow a size reduction for many commercial dc-dc converter and other power electronic circuits.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science

This report is based on a SC Workshop on Computational Materials Science and Chemistry for Innovation on July 26-27, 2010, to assess the potential of state-of-the-art computer simulations to accelerate understanding and discovery in materials science and chemistry, with a focus on potential impacts in energy technologies and innovation. The urgent demand for new energy technologies has greatly exceeded the capabilities of today's materials and chemical processes. To convert sunlight to fuel, efficiently store energy, or enable a new generation of energy production and utilization technologies requires the development of new materials and processes of unprecedented functionality and performance. New materials and processes are critical pacing elements for progress in advanced energy systems and virtually all industrial technologies. Over the past two decades, the United States has developed and deployed the world's most powerful collection of tools for the synthesis, processing, characterization, and simulation and modeling of materials and chemical systems at the nanoscale, dimensions of a few atoms to a few hundred atoms across. These tools, which include world-leading x-ray and neutron sources, nanoscale science facilities, and high-performance computers, provide an unprecedented view of the atomic-scale structure and dynamics of materials and the molecular-scale basis of chemical processes. For the first time in history, we are able to synthesize, characterize, and model materials and chemical behavior at the length scale where this behavior is controlled. This ability is transformational for the discovery process and, as a result, confers a significant competitive advantage. Perhaps the most spectacular increase in capability has been demonstrated in high performance computing. Over the past decade, computational power has increased by a factor of a million due to advances in hardware and software. This rate of improvement, which shows no sign of abating, has enabled the development of computer simulations and models of unprecedented fidelity. We are at the threshold of a new era where the integrated synthesis, characterization, and modeling of complex materials and chemical processes will transform our ability to understand and design new materials and chemistries with predictive power. In turn, this predictive capability will transform technological innovation by accelerating the development and deployment of new materials and processes in products and manufacturing. Harnessing the potential of computational science and engineering for the discovery and development of materials and chemical processes is essential to maintaining leadership in these foundational fields that underpin energy technologies and industrial competitiveness. Capitalizing on the opportunities presented by simulation-based engineering and science in materials and chemistry will require an integration of experimental capabilities with theoretical and computational modeling; the development of a robust and sustainable infrastructure to support the development and deployment of advanced computational models; and the assembly of a community of scientists and engineers to implement this integration and infrastructure. This community must extend to industry, where incorporating predictive materials science and chemistry into design tools can accelerate the product development cycle and drive economic competitiveness. The confluence of new theories, new materials synthesis capabilities, and new computer platforms has created an unprecedented opportunity to implement a "materials-by-design" paradigm with wide-ranging benefits in technological innovation and scientific discovery. The Workshop on Computational Materials Science and Chemistry for Innovation was convened in Bethesda, Maryland, on July 26-27, 2010. Sponsored by the Department of Energy (DOE) Offices of Advanced Scientific Computing Research and Basic Energy Sciences, the workshop brought together 160 experts in materials science, chemistry, and computational science representing more than 65 universities, laboratories, and industries, and four agencies. The workshop examined seven foundational challenge areas in materials science and chemistry: materials for extreme conditions, self-assembly, light harvesting, chemical reactions, designer fluids, thin films and interfaces, and electronic structure. Each of these challenge areas is critical to the development of advanced energy systems, and each can be accelerated by the integrated application of predictive capability with theory and experiment. The workshop concluded that emerging capabilities in predictive modeling and simulation have the potential to revolutionize the development of new materials and chemical processes. Coupled with world-leading materials characterization and nanoscale science facilities, this predictive capability provides the foundation for an innovation ecosystem that can accelerate the discovery, development, and deployment of new technologies, including advanced energy systems. Delivering on the promise of this innovation ecosystem requires the following: Integration of synthesis, processing, characterization, theory, and simulation and modeling. Many of the newly established Energy Frontier Research Centers and Energy Hubs are exploiting this integration. Achieving/strengthening predictive capability in foundational challenge areas. Predictive capability in the seven foundational challenge areas described in this report is critical to the development of advanced energy technologies. Developing validated computational approaches that span vast differences in time and length scales. This fundamental computational challenge crosscuts all of the foundational challenge areas. Similarly challenging is coupling of analytical data from multiple instruments and techniques that are required to link these length and time scales. Experimental validation and quantification of uncertainty in simulation and modeling. Uncertainty quantification becomes increasingly challenging as simulations become more complex. Robust and sustainable computational infrastructure, including software and applications. For modeling and simulation, software equals infrastructure. To validate the computational tools, software is critical infrastructure that effectively translates huge arrays of experimental data into useful scientific understanding. An integrated approach for managing this infrastructure is essential. Efficient transfer and incorporation of simulation-based engineering and science in industry. Strategies for bridging the gap between research and industrial applications and for widespread industry adoption of integrated computational materials engineering are needed.

36 MATERIALS SCIENCE↗
NASA NTRS1993

VUV thin films, chapter 7

The application of thin film technology to the vacuum ultraviolet (VUV) wavelength region from 120 nm to 230 nm has not been fully exploited in the past because of absorption effects which complicate the accurate determination of the optical functions of dielectric materials. The problem therefore reduces to that of determining the real and imaginary parts of a complex optical function, namely the frequency dependent refractive index n and extinction coefficient k. We discuss techniques for the inverse retrieval of n and k for dielectric materials at VUV wavelengths from measurements of their reflectance and transmittance. Suitable substrate and film materials are identified for application in the VUV. Such applications include coatings for the fabrication of narrow and broadband filters and beamsplitters. The availability of such devices open the VUV regime to high resolution photometry, interferometry and polarimetry both for space based and laboratory applications. This chapter deals with the optics of absorbing multilayers, the determination of the optical functions for several useful materials, and the design of VUV multilayer stacks as applied to the design of narrow and broadband reflection and transmission filters and beamsplitters. Experimental techniques are discussed briefly, and several examples of the optical functions derived for selected materials are presented.

Zukic, Muamer↗
DOE OSTI2014

Combined hybrid functional and DFT+U calculations for metal chalcogenides

In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter U as in the LDA+U method or mixed with a fraction of exactly computed (Fock) exchange energy yielding a hybrid functional. Although some inaccuracies of the semilocal density approximations are thus fixed to a certain extent, the improvements are not sufficient to make the predictions agree with the experimental data. Here, we put forward the perspective that the hybrid functional scheme and the LDA+U method should be treated as complementary, and propose to combine the range-separated Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the Hubbard U. We thus present a variety of HSE+U calculations for a set of II-VI semiconductors, consisting of zinc and cadmium monochalcogenides, along with comparison to the experimental data. Our findings imply that an optimal value U{sup *} of the Hubbard parameter could be determined, which ensures that the HSE+U{sup *} calculation reproduces the experimental band gap. It is shown that an improved description not only of the electronic structure but also of the crystal structure and energetics is obtained by adding the U{sup *} term to the HSE functional, proving the utility of HSE+U{sup *} approach in modeling semiconductors with localized electronic states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

A complex permittivity and permeability measurement system for elevated temperatures

The three goals of this research include: (1) to fully develop a method to measure the permittivity and permeability of special materials as a function of frequency in the range of 2.6 to 18 GHz, and of temperature in the range of 25 to 1100 C; (2) to assist LeRC in setting up an in-house system for the measurement of high-temperature permittivity and permeability; and (3) to measure the complex permittivity and permeability of special materials as a function of frequency and temperature to demonstrate the capability of the method. The method chosen for characterizing the materials relies on perturbation of a resonant cavity with a small volume of sample material. Different field configurations in the cavity can be used to separate electric and magnetic effects. The cavity consists of a section of rectangular waveguide terminated at each end of a vertical slot iris. In the center of one wall is a small hole through which the sample is introduced.

Friederich, Paul↗
NASA NTRS1990

A complex permittivity and permeability measurement system for elevated temperatures

The three goals of this research include: (1) to fully develop a method to measure the permittivity and permeability of special materials as a function of frequency in the range of 2.6 to 18 GHz, and of temperatures in the range of 25 to 1100 C; (2) to assist LeRC in setting up an in-house system for the measurement of high-temperature permittivity and permeability; and (3) to measure the complex permittivity and permeability of special materials as a function of frequency and temperature to demonstrate the capability of the method. The method chosen for characterizing the materials relies on perturbation of a resonant cavity with a small volume of sample material. Different field configurations in the cavity can be used to separate electric and magnetic effects. The cavity consists of a section of rectangular waveguide terminated at each end of a vertical slot iris. The center of one wall is a small hole through which the sample is introduced.

Friederich, Paul↗