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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Structural, electronic, and polarization properties of YN and LaN

ScN has attracted great attention for its electronic properties and its ability to enhance polarization of AlN; however, its sister compounds, YN and LaN, remain much less studied. Here, we use first-principles calculations to evaluate YN and LaN in their cubic and hexagonal phases. Rocksalt YN and LaN are semiconductors, although we show that LaN differs from ScN and YN in having a direct band gap, which we attribute to its weaker p-p coupling. Both have low electron effective masses. In addition to their rocksalt structures, we evaluate the layered hexagonal and wurtzite phases of YN and LaN. For YN, the wurtzite phase cannot be stabilized, and hexagonal YN is higher in energy than rocksalt YN. In contrast, for LaN, the wurtzite phase is favored, and it is comparable in energy to rocksalt LaN. Wurtzite LaN has a polarization of 0.608 C/m 2 (referenced to the centrosymmetric layered hexagonal phase), and a high piezoelectric coefficient e 33 = 1.78 C/m 2 . Interestingly, we find that the polarization of wurtzite LaN may be reversible; we find a relatively small switching barrier of 0.06 eV per formula unit, offering the potential for its use as a ferroelectric. Since wurtzite LaN is closely lattice matched to InP, we investigate a heterostructure between (0001) wurtzite LaN and (111) zinc-blende InP, and find the polarization discontinuity would yield a bound charge of 1.3 × 10 14 e/cm 2 , offering the potential for novel electronic applications such as tunnel junctions. Furthermore, our results compare and contrast ScN, YN, and LaN, and highlight the potential of these materials for adoption in electronic and ferroelectric devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Heterostructure engineering for wurtzite LaN

Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. Here, we use first-principles density functional theory with a hybrid functional to investigate several features that are key for its use in heterostructures. First, for the purposes of growing wz-LaN on a substrate or designing a heterostructure, we show that it can be lattice-matched with a number of cubic materials along their [111] axes. We also evaluate the bound charge at such interfaces, taking into account both the polarization discontinuity and the piezoelectric polarization due to pseudomorphic strain. Second, we investigate band alignments and assess the results for interfaces with zincblende-, rocksalt-, and perovskite-structure compounds, along with chemically similar wurtzite and rocksalt nitrides. Our results provide guidance for the development of electronic devices based on wz-LaN.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Point defects and doping in wurtzite LaN

Wurtzite LaN (wz-LaN) is a semiconducting nitride that has piezoelectric and ferroelectric properties, making it promising for applications in electronics, either as a binary compound or in alloys such as LaAlN. The prospects for wz-LaN in devices are influenced by the properties of point defects and impurities; here, we use first-principles density functional theory with a hybrid functional to calculate their formation energies, as well as their atomic and electronic structures. Among native point defects, we find that nitrogen-related defects, both vacancies ($V^+_N$) and interstitials ($N^-_i$), are energetically most favorable under most relevant chemical potentials and positions of the Fermi level; $V^0_N$ may additionally be observed under N-poor conditions, and $N^0_i$ may be prominent under N-rich conditions. We also investigate the incorporation of oxygen and hydrogen, which will likely be present as unintentional impurities. We find that the $O^+_N$ substitutional species readily forms, but oxygen will not lead to n-type conductivity due to formation of DX centers and compensation by interstitial defects. Similarly, substitutional HN and interstitial H i can compensate both p- and n-type dopants. Our results provide detailed, microscopic guidance for the development of electronic devices based on wz-LaN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Stormwater Pollution Prevention Plan, TA-03-38 Carpenter's Shop, Revision 4: LANS Archived 2019

This Storm Water Pollution Prevention Plan (SWPPP) was developed in accordance with the provisions of the Clean Water Act (33 U.S.C. §§1251 et seq., as amended), and the Multi-Sector General Permit for Storm Water Discharges Associated with Industrial Activity (U.S. EPA, June 2015) issued by the U.S. Environmental Protection Agency (EPA) for the National Pollutant Discharge Elimination System (NPDES) and using the industry specific permit requirements for Sector A–Timber Products, Subsector A4 (Wood Products Facilities not elsewhere classified) as a guide. The applicable stormwater discharge permit is EPA General Permit Registration # NMR053915 (Los Alamos National Security (LANS) (U.S. EPA, June 2015). This SWPPP applies to discharges of stormwater from the operational areas of the TA-03-38 Carpenter’s Shop at Los Alamos National Laboratory. Los Alamos National Laboratory (also referred to as LANL or the “Laboratory”) is owned by the Department of Energy (DOE), and is operated by Los Alamos National Security, LLC (LANS). Throughout this document, the term “facility” refers to the TA-03-38 Carpenter’s Shop and associated areas. The current permit expires at midnight on June 4, 2020. As the LANS contract ended for LANL MSGP facilities on October 31, 2018, a Notice of Termination (NOT) for permit coverage was filed and is effective as of 11/02/18. A copy of the NOT acknowledgment is located in Appendix C of this SWPPP. This is the archived and final revision of the SWPPP for LANS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Stormwater Pollution Prevention Plan, TA-60-02 Salvage/Warehouse, Revision 4: LANS Archived 2019

This Storm Water Pollution Prevention Plan (SWPPP) was developed in accordance with the provisions of the Clean Water Act (33 U.S.C. §§1251 et seq., as amended), and the Multi-Sector General Permit for Storm Water Discharges Associated with Industrial Activity (U.S. EPA, June 2015) issued by the U.S. Environmental Protection Agency (EPA) for the National Pollutant Discharge Elimination System (NPDES) and using the industry specific permit requirements for Sector P-Land Transportation and Warehousing as a guide. The applicable stormwater discharge permit is EPA General Permit Registration Number NMR053915 (Los Alamos National Security (LANS) (U.S. EPA, June 2015). This SWPPP applies to discharges of stormwater from the operational areas of the TA-60-02 Salvage and Warehouse facility at Los Alamos National Laboratory. Los Alamos National Laboratory (also referred to as LANL or the “Laboratory”) is owned by the Department of Energy (DOE), and is operated by Los Alamos National Security, LLC (LANS). Throughout this document, the term “facility” refers to the TA-60-02 Salvage/ Warehouse and associated areas. The current permit expires at midnight on June 4, 2020. As the LANS contract ended for LANL MSGP facilities on October 31, 2018, a Notice of Termination (NOT) for permit coverage was filed and is effective as of 11/02/18. A copy of the NOT acknowledgment is located in Appendix C of this SWPPP. This is the archived and final revision of the SWPPP for LANS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Stormwater Pollution Prevention Plan, TA-03-38 Metals Fabrication Shop, Revision 4: LANS Archived 2019

This Storm Water Pollution Prevention Plan (SWPPP) was developed in accordance with the provisions of the Clean Water Act (33 U.S.C. §§1251 et seq., as amended), and the Multi-Sector General Permit for Storm Water Discharges Associated with Industrial Activity (U.S. EPA, June 2015) issued by the U.S. Environmental Protection Agency (EPA) for the National Pollutant Discharge Elimination System (NPDES) and using the industry specific permit requirements for Sector AA-Fabricated Metal Products as a guide. The applicable stormwater discharge permit is EPA General Permit Registration Number NMR053915 (Los Alamos National Security (LANS) (U.S. EPA, June 2015).This SWPPP applies to discharges of stormwater from the operational areas of the TA-03-38 Metals Fabrication Shop at Los Alamos National Laboratory. Los Alamos National Laboratory (also referred to as LANL or the “Laboratory”) is owned by the Department of Energy (DOE), and is operated by Los Alamos National Security, LLC (LANS). Throughout this document, the term “facility” refers to the TA-03-38 Metals Fabrication Shop and associated areas. The current permit expires at midnight on June 4, 2020. As the LANS contract ended for LANL MSGP facilities on October 31, 2018, a Notice of Termination (NOT) for permit coverage was filed and is effective as of 11/02/18. A copy of the NOT acknowledgment is located in Appendix C of this SWPPP. This is the archived and final revision of the SWPPP for LANS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Monolayer 1T-LaN 2 : Dirac spin-gapless semiconductor of p -state and Chern insulator with a high Chern number

Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN 2 . Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. Here, the monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN 2 is a Dirac spin-gapless semiconductor of p-state. When the spin–orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354 meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C = 3, implying that monolayer 1T-LaN 2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.

2D materials↗
DOE OSTI2020

Materials Data on LaN by Materials Project

LaN crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaN sheet oriented in the (0, 0, 1) direction. La3+ is bonded to four equivalent N3- atoms to form a mixture of distorted corner and edge-sharing LaN4 trigonal pyramids. All La–N bond lengths are 2.44 Å. N3- is bonded to four equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing NLa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stormwater Pollution Prevention Plan, TA-03-22 Power and Steam Plant, Revision 4: LANS Archived 2019

This Storm Water Pollution Prevention Plan (SWPPP) was developed in accordance with the provisions of the Clean Water Act (33 U.S.C. §§1251 et seq., as amended), and the Multi-Sector General Permit for Storm Water Discharges Associated with Industrial Activity (U.S. EPA, June 2015) issued by the U.S. Environmental Protection Agency (EPA) for the National Pollutant Discharge Elimination System (NPDES) and using the industry specific permit requirements for Sector O-Steam Electric Generating Facilities as a guide. The applicable stormwater discharge permit is EPA General Permit Registration Number NMR053915 (Los Alamos National Security (LANS) (U.S. EPA, June 2015). This SWPPP applies to discharges of stormwater from the operational areas of the TA-03-22 Power and Steam Plant at Los Alamos National Laboratory. Los Alamos National Laboratory (also referred to as LANL or the “Laboratory”) is owned by the Department of Energy (DOE), and is operated by Los Alamos National Security, LLC (LANS). Throughout this document, the term “facility” refers to the TA-03-22 Power and Steam Plant and associated areas. The current permit expires at midnight on June 4, 2020.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on LaN by Materials Project

LaN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.75 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on LaN by Materials Project

LaN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing LaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–N bond lengths are 2.65 Å. N3- is bonded to six equivalent La3+ atoms to form a mixture of edge and corner-sharing NLa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaN by Materials Project

LaN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La3+ is bonded to four equivalent N3- atoms to form corner-sharing LaN4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.46 Å) La–N bond lengths. N3- is bonded to four equivalent La3+ atoms to form corner-sharing NLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stormwater Pollution Prevention Plan, TA-60-01 Heavy Equipment Shop, Revision 4: LANS Archived 2019

This Storm Water Pollution Prevention Plan (SWPPP) was developed in accordance with the provisions of the Clean Water Act (33 U.S.C. §§1251 et seq., as amended), and the Multi-Sector General Permit for Storm Water Discharges Associated with Industrial Activity (U.S. EPA, June 2015) issued by the U.S. Environmental Protection Agency (EPA) for the National Pollutant Discharge Elimination System (NPDES) and using the industry specific permit requirements for Sector P-Land Transportation and Warehousing as a guide. This SWPPP applies to discharges of stormwater from the operational areas of the TA-60-01 Heavy Equipment Shop at Los Alamos National Laboratory. This is the archived and final revision of the SWPPP for LANS.

42 ENGINEERING↗
DOE OSTI2020

LAN: A Materials Notation for Two-Dimensional Layered Assemblies

Two-dimensional (2D) layered materials offer intriguing possibilities for novel physics and applications. Before any attempt at exploring the materials space in a systematic fashion, or combining insights from theory, computation, and experiment, a formal description of information about an assembly of arbitrary composition is required. Here, we introduce a domain-generic notation that is used to describe the space of 2D layered materials from monolayers to twisted assemblies of arbitrary composition, existent or not yet fabricated. The notation corresponds to a theoretical materials concept of stepwise assembly of layered structures using a sequence of rotation, vertical stacking, and other operations on individual 2D layers. Its scope is demonstrated with several example structures using common single-layer materials as building blocks. This work overall aims to contribute to the systematic codification, capture, and transfer of materials knowledge in the area of 2D layered materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Composition and Realization of Source-to-Sink High-Performance Flows: File Systems, Storage, Hosts, LAN and WAN

A number of Department of Energy (DOE) science applications, involving exascale computing systems and large experimental facilities, are expected to generate large volumes of data, in the range of petabytes to exabytes, which will be transported over wide-area networks for the purpose of storage, visualization, and analysis. To support such capabilities, significant progress has been made in various components including the deployment of 100 Gbps networks with future 1 Tbps bandwidth, increases in end-host capabilities with multiple cores and buses, capacity improvements in large disk arrays, and deployment of parallel file systems such as Lustre and GPFS. High-performance source-to-sink data flows must be composed of these component systems, which requires significant optimizations of the storage-to-host data and execution paths to match the edge and long-haul network connections. In particular, end systems are currently supported by 10-40 Gbps Network Interface Cards (NIC) and 8-32 Gbps storage Host Channel Adapters (HCAs), which carry the individual flows that collectively must reach network speeds of 100 Gbps and higher. Indeed, such data flows must be synthesized using multicore, multibus hosts connected to high-performance storage systems on one side and to the network on the other side. Current experimental results show that the constituent flows must be optimally composed and preserved from storage systems, across the hosts and the networks with minimal interference. Furthermore, such a capability must be made available transparently to the science users without placing undue demands on them to account for the details of underlying systems and networks. And, this task is expected to become even more complex in the future due to the increasing sophistication of hosts, storage systems, and networks that constitute the high-performance flows. The objectives of this proposal are to (1) develop and test the component technologies and their synthesis methods to achieve source-to-sink high-performance flows, and (2) develop tools that provide these capabilities through simple interfaces to users and applications. In terms of the former, we propose to develop (1) optimization methods that align and transition multiple storage flows to multiple network flows on multicore, multibus hosts; and (2) edge and long-haul network path realization and maintenance using advanced provisioning methods including OSCARS and OpenFlow. We also propose synthesis methods that combine these individual technologies to compose high-performance flows using a collection of constituent storage-network flows, and realize them across the storage and local network connections as well as long-haul connections. We propose to develop automated user tools that profile the hosts, storage systems, and network connections; compose the source-to-sink complex flows; and set up and maintain the needed network connections. These solutions will be tested using (1) 100 Gbps connection(s) between Oak Ridge National Laboratory (ORNL) and Argonne National Laboratory (ANL) with storage systems supported by Lustre and GPFS file systems with an asymmetric connection to University of Memphis (UM); (2) ORNL testbed with multicore and multibus hosts, switches with OpenFlow capabilities, and network emulators; and (3) 100 Gbps connections from ESnet and their Openflow testbed, and other experimental connections. This proposal brings together the expertise and facilities of the two national laboratories, ORNL and ANL, and UM. It also represents a collaboration between DOE and the Department of Defense (DOD) projects at ORNL by sharing technical expertise and personnel costs, and leveraging the existing DOD Extreme Scale Systems Center (ESSC) facilities at ORNL.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Final Project Report: Composition and Realization of Source-to-Sink High-Performance Flows: File Systems, Storage, Hosts, LAN and WAN

A number of Department of Energy (DOE) science applications, involving exascale computing systems and large experimental facilities, are expected to generate large volumes of data, in the range of petabytes to exabytes, which will be transported over wide-area networks for the purpose of storage, visualization, and analysis. The objectives of this proposal are to (1) develop and test the component technologies and their synthesis methods to achieve source-to-sink high-performance flows, and (2) develop tools that provide these capabilities through simple interfaces to users and applications. In terms of the former, we propose to develop (1) optimization methods that align and transition multiple storage flows to multiple network flows on multicore, multibus hosts; and (2) edge and long-haul network path realization and maintenance using advanced provisioning methods including OSCARS and OpenFlow. We also propose synthesis methods that combine these individual technologies to compose high-performance flows using a collection of constituent storage-network flows, and realize them across the storage and local network connections as well as long-haul connections. We propose to develop automated user tools that profile the hosts, storage systems, and network connections; compose the source-to-sink complex flows; and set up and maintain the needed network connections.

97 MATHEMATICS AND COMPUTING↗