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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAgO2 by Materials Project

AgFeO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There is three shorter (1.95 Å) and three longer (1.99 Å) Fe–O bond length. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.18 Å) and three longer (2.57 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Ag1+ atom to form distorted corner-sharing OFe3Ag tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Fe3+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Pr2O5 by Materials Project

Ca2Pr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to five O2- atoms to form corner-sharing CaO5 square pyramids. There are one shorter (2.12 Å) and four longer (2.17 Å) Ca–O bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.60 Å. In the second Pr3+ site, Pr3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 3.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ca2+ and four equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCo12 by Materials Project

SmCo12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Co atoms to form face-sharing SmCo12 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.91 Å) Sm–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to two equivalent Sm and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.93 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.26–2.60 Å. In the third Co site, Co is bonded in a 5-coordinate geometry to one Sm and ten Co atoms. Both Co–Co bond lengths are 2.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdNF3 by Materials Project

CdNF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six F1- atoms to form corner-sharing CdF6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are two shorter (2.16 Å) and four longer (2.37 Å) Cd–F bond lengths. N1+ is bonded in a bent 150 degrees geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.76 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one N1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the cubic P23 space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ce–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCI3N2 by Materials Project

SnCN2I3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Sn–I bond distances ranging from 2.95–3.04 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.23 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and three I1- atoms. There are one shorter (3.34 Å) and two longer (3.48 Å) N–I bond lengths. In the second N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are a spread of N–I bond distances ranging from 3.56–3.62 Å. In the third N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are three shorter (3.53 Å) and one longer (3.81 Å) N–I bond lengths. In the fourth N+2.50- site, N+2.50- is bonded in a single-bond geometry to one C4+ and four I1- atoms. There are a spread of N–I bond distances ranging from 3.48–3.81 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sn4+ and four N+2.50- atoms to form distorted corner-sharing ISn2N4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sn4+ and one N+2.50- atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two N+2.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdIn2Cl5 by Materials Project

GdIn2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven Cl1- atoms to form edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.70–2.79 Å. In1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.18–3.26 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Gd3+ and two equivalent In1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Gd3+ and four equivalent In1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Gd3+ and four equivalent In1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCuO3 by Materials Project

CuTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (2.01 Å) Ti–O bond length. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ti4+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAgO2 by Materials Project

ScAgO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are three shorter (2.10 Å) and three longer (2.17 Å) Sc–O bond lengths. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.18 Å) and three longer (2.59 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sc3+ and one Ag1+ atom to form distorted corner-sharing OSc3Ag tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Sc3+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2NiO4 by Materials Project

NiCu2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 2.10–2.18 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ni4+ and two Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ni4+ and two Cu2+ atoms to form a mixture of edge and corner-sharing OCu2Ni2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Data-Driven Understanding of Low-to-Moderate Income Customers’ Adoption and Financial Qualification in Community Solar

Through this project, we sought to gather a body of customer data that either proved or disproved our assumption that metrics other than FICO can and should be used to qualify customers for community solar. Using customer data on income, FICO scores, and utility/rent/cell phone repayment history, we developed an alternative metric in order to test in the market at a small scale whether new qualifying metrics could open the shared solar market up to millions of additional households. We demonstrate that the EnergyScore is both more accurate in qualifying customers that will not default, and more inclusive in qualifying low to moderate income households. We are now in the process of utilizing the EnergyScore in a number of pilot projects, building a robust dataset of customer churn and default, and subsequently disseminating this data to more traditional and larger scale financiers and solar developer partners to change the way potential customers are qualified.

14 SOLAR ENERGY↗
DOE OSTI2022

Memory forensic analysis of a programmable logic controller in industrial control systems

In industrial control systems (ICS), programmable logic controllers (PLCs) are used to automate physical processes such as nuclear plants and power grid stations, and are often subject to cyber attacks. As in conventional IT domain, the memory analysis of the PLCs can help answer important forensic questions about the attack, such as the presence of malicious firmware, injection of modified control logic (the program running on the PLC), and manipulation of I/O devices (e.g., sensors and actuators). Unlike conventional IT domain, PLCs have heterogeneous hardware architecture, proprietary firmware and control software, making it challenging to employ a unified framework for their memory forensics. For merely extracting artifacts of forensic importance, reverse-engineering the firmware is a tedious task, and the effort needs to be repeated for every PLC model. As a community, a step-wise approach to tackle this challenge is to analyze the memory of specific PLCs, and subsequently find a generic framework applicable to all PLCs. Our work is a step forward in this direction. By following a methodology that focuses on the functional layer of PLCs instead of reverse engineering the firmware, we analyze the digital forensic artifacts available in a common PLC, Allen-Bradley ControlLogix 1756-L61. Before diving into the memory dump, we analyze the PLC control software to create a list of important artifacts that are sure to exist in the PLC memory dump. The approach employs a setup where PLC control software RSLogix-5000 is connected to the PLC, and the memory dump can be obtained as and when needed. We create test cases that sequentially highlight each category of artifacts, followed by an examination of the resultant impact on memory. After attaining the listed artifacts, we employ conventional string and known data searches to extract interesting information present in this PLC's memory. The memory analysis profile, presented as a Python library and shared with the community, can help a forensic investigator to readily extract forensic artifacts from the same model's controller. The adopted approach may help researchers in creating memory profile of other PLCs, and ultimately formulating a generic PLC memory analysis framework.

Rais, Muhammad Haris↗
DOE OSTI2025

Local structure of zinc–indium–tin oxide films via grazing-incidence x-ray pair-distribution functions and theoretical methods

A detailed experimental and theoretical study on the local (r ≤ 4.5 Å) atomic structure of amorphous and crystalline zinc–indium–tin oxide (ZITO) thin films using grazing-incidence x-ray Pair-Distribution Functions (PDFs), ab initio Molecular Dynamics (MD), and Empirical Potential Structure Refinement (EPSR) Monte Carlo simulations is presented. High-energy synchrotron x rays, a two-dimensional detector, and different incident angles were used to probe the depth uniformity of five (ZnO) 0.15 (In 2 O 3 ) 0.70 (SnO 2 ) 0.15 films that were deposited via pulsed-laser deposition at growth temperatures (T G ) ranging from 25 to 300 °C. Films deposited at T G ≤ 150 °C were amorphous. The partially crystalline (T G = 200 °C) and fully crystalline (T G = 300 °C) films were highly textured. Both crystalline and amorphous structures were investigated using ab initio MD and EPSR Monte Carlo simulations. The density of the amorphous films determined from the experimental data agreed with MD calculations. Coordination numbers, bond lengths, and distortion for metal–oxygen and for both the edge- and corner-shared In–metal shells up to 4.5 Å obtained from PDF analysis closely agreed with MD and EPSR simulations. There is a pronounced decrease in the edge- and corner-shared In–Zn distances arising from the shorter Zn–O bond length, Zn–O tetrahedral coordination, and In–O–Zn angle in amorphous ZITO compared to its crystalline counterpart. A maximum in electrical mobility was observed for the amorphous film just before crystallization occurred. While the peak is broad, consistent with nearly unchanged overall cation–oxygen coordination in the amorphous films, ESPR results indicate that the tetrahedral coordination follows the conductivity trend.

Grazing Incidence X-ray↗
DOE OSTI2024

Streamlined spatial and environmental expression signatures characterize the minimalist duckweed Wolffia australiana

Single-cell genomics permits a new resolution in the examination of molecular and cellular dynamics, allowing global, parallel assessments of cell types and cellular behaviors through development and in response to environmental circumstances, such as interaction with water and the light–dark cycle of the Earth. Here, we leverage the smallest, and possibly most structurally reduced, plant, the semiaquaticWolffia australiana, to understand dynamics of cell expression in these contexts at the whole-plant level. We examined single-cell-resolution RNA-sequencing data and foundWolffiacells divide into four principal clusters representing the above- and below-water-situated parenchyma and epidermis. Although these tissues share transcriptomic similarity with model plants, they display distinct adaptations thatWolffiahas made for the aquatic environment. Within this broad classification, discrete subspecializations are evident, with select cells showing unique transcriptomic signatures associated with developmental maturation and specialized physiologies. Assessing this simplified biological system temporally at two key time-of-day (TOD) transitions, we identify additional TOD-responsive genes previously overlooked in whole-plant transcriptomic approaches and demonstrate that the core circadian clock machinery and its downstream responses can vary in cell-specific manners, even in this simplified system. Distinctions between cell types and their responses to submergence and/or TOD are driven by expression changes of unexpectedly few genes, characterizingWolffiaas a highly streamlined organism with the majority of genes dedicated to fundamental cellular processes.Wolffiaprovides a unique opportunity to apply reductionist biology to elucidate signaling functions at the organismal level, for which this work provides a powerful resource.

Biochemistry & Molecular Biology↗
DOE OSTI2024

Distributed-Memory Sparse Deep Neural Network Inference Using Global Arrays

Partitioned Global Address Space (PGAS) models exhibit tremendous promise in developing efficient and productive distributed-memory parallel applications. They have been used extensively in scientific computations due to conveniently offering a ``shared-memory''-like model and convenient interfaces that separate communication with synchronization. Traditionally, PGAS communication models have been applied to dense/contiguously distributed data, but most modern applications depict varied levels of sparsity. Existing PGAS models require certain adaptations to support distributed sparse computations, since associated computations often require matrix arithmetic, in addition to data movement. The Global Arrays toolkit from Pacific Northwest National Laboratory (PNNL) is one of the earliest PGAS models to combine one-sided data communication and distributed matrix operations and is still used in the popular NWChem quantum chemistry suite. Recently, we have expanded the Global Arrays toolkit to support common sparse operations, like sparse matrix-dense matrix multiplies (SpMM), sparse matrix-sparse matrix multiplication (SpGEMM) and Sampled Dense-Dense Matrix Multiplication (SDDMM). As it turns out, these operations are the bedrock of sparse Deep Learning (DL); sparse deep neural networks and Graph Neural Networks (GNNs) have gained increasing attention recently in achieving speedups on training and inference with reduced memory footprints. Unlike scientific applications in High Performance Computing (HPC), modern (distributed-memory capable) DL toolkits often rely on non-standardized and closed-source vendor software optimizations, creating challenges in software-hardware co-design at scale. Our goal is to support a variety of distributed-memory sparse matrix operations and helper functions in the newly created Sparse Global Arrays (SGA), such that it is possible to build portable and productive Machine Learning scenarios for algorithm/software and hardware codesign purposes. Contemporary data-parallel schemes for training/inference are undergoing a major overhaul since model replication limits scalability and causes resource inefficiencies. As such, we have adopted tensor parallelism in decomposing the model and inputs, to mitigate memory issues. Current implementation is built on top of MPI and uses CPUs to maximize the portability across the platforms.

Distributed computing, machine learning↗