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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Analysis of stratocumulus cloud fields using LANDSAT imagery: Size distributions and spatial separations

Stratocumulus cloud fields in the FIRE IFO region are analyzed using LANDSAT Thematic Mapper imagery. Structural properties such as cloud cell size distribution, cell horizontal aspect ratio, fractional coverage and fractal dimension are determined. It is found that stratocumulus cloud number densities are represented by a power law. Cell horizontal aspect ratio has a tendency to increase at large cell sizes, and cells are bi-fractal in nature. Using LANDSAT Multispectral Scanner imagery for twelve selected stratocumulus scenes acquired during previous years, similar structural characteristics are obtained. Cloud field spatial organization also is analyzed. Nearest-neighbor spacings are fit with a number of functions, with Weibull and Gamma distributions providing the best fits. Poisson tests show that the spatial separations are not random. Second order statistics are used to examine clustering.

Welch, R. M.↗
DOE OSTI2023

Role of Fe in long-range ordered Ni 2 Cr precipitates in Ni-Cr-Fe model alloys during isothermal aging

The precipitation of new phases during long-term service at elevated temperatures is a concern for the thermal stability of engineering alloys. In Ni-Cr-based alloys, e.g., Alloy 690, the formation of long-range ordered Ni 2 Cr causes embrittlement and may impact the lifetime of nuclear power plant components. In this work, we quantify the formation and evolution of Ni 2 Cr precipitation in eleven Ni-Cr-Fe model alloys with 0, 5, 7, and 10wt % Fe contents, and with Ni/Cr atomic ratios of 1.8, 2.0, 2.2, 2.4. These alloys were isothermally aged up to 10,000h at temperatures between 330 and 475°C. The alloys were characterized by synchrotron-based x-ray diffraction and Vickers hardness testing to quantify Ni 2 Cr precipitate size, and the impact of precipitate size on the mechanical properties as a function of Fe content. After 10,000 h of aging at 475°C and 418°C, the formation of Ni 2 Cr was observed in all alloys with 0 and 5wt % Fe. After 10,000h of aging at 418°C, Ni 2 Cr precipitates were also observed in the 7wt % Fe containing Ni/Cr=2.0 sample. Further, no clear evidence of Ni 2 Cr was observed in any of the 10wt % Fe samples at any time and temperature combination. We find that the face-centered cubic matrix lattice contraction and Vickers hardness are correlated with the Ni 2 Cr formation. The greatest change in hardness and lattice contraction occurs in stoichiometric alloys (Ni/Cr=2.0) with 0wt % Fe at 475°C. The rate of change in the material properties for the 5wt % Fe alloys is reduced, however the magnitude of changes is similar to 0wt % Fe alloys. A precipitation hardening model developed for Ni-Cr alloys based on critical resolved shear stress with weakly coupled dislocations shows a clear link between Ni 2 Cr precipitate size and hardness. This trend held across all alloys with Ni 2 Cr formation regardless of Fe concentration. This important structure-property relationship can potentially help define Ni-Cr-Fe-based component lifetimes directly through an understanding of how Ni 2 Cr formation impacts mechanical properties as a function of Fe content.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ligand Control of Structural Diversity in Luminescent Hybrid Copper(I) Iodides

Copper(I) iodide hybrids are of interest for next-generation lighting technologies because of their efficient luminescence in the absence of rare-earth elements. Here, we report 10 structurally diverse hybrid copper(I) iodides that emit in the green–red region with quantum yields reaching 67%. The compounds display a diversity of structures including ones with one-dimensional (1D) Cu–1 chains, Cu 2 I 2 rhomboid dimers, and structures with two different arrangements of Cu 4 I 4 tetramers. The compounds with Cu 2 I 2 rhomboid dimers or Cu 4 I 4 cubane tetramers have higher photoluminescence quantum yields than those with Cu–I 1D chains and octahedral Cu 4 I 4 tetramers, owing to the optimal degree of condensation of the inorganic motifs, which suppresses nonradiative processes. Electronic structure calculations on these compounds point out the critical influence of the inorganic motif and organic ligand on the nature of the band gaps and thus the excitation characteristics. Temperature-dependent photoluminescence spectra are presented to better understand the nature of luminescence in compounds with different inorganic motifs. Here. the emerging understanding of composition–structure–property correlations in this family provides inspiration for the rational design of hybrid phosphors for general lighting applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring the mobility of Cu in bimetallic nanocrystals to promote atomic-scale transformations under a reactive gas environment

Bimetallic nanocrystals (NCs) often show improved catalytic activities compared to their monometallic counterparts, but to optimize the performance it is crucial to understand how they behave under actual reaction conditions, i.e. in gas environments. Here, in this study, we use powder X-ray diffraction (PXRD), total scattering (TS) with pair distribution function (PDF) analysis and in situ high-resolution transmission electron microscopy (HR-TEM) to provide new insights into the atomic-scale behaviour of NC catalysts under a reactive gas environment. By investigating Au, Cu, Pd, PdCu, AuPd and AuCu NCs, we observe that the properties of bimetallic NCs differ significantly from their monometallic counterparts. While metal oxide phases formed for monometallic Pd and Cu under O 2 -exposure, bimetallic PdCu and AuCu NCs showed loss of metallic Cu in the crystalline phases after exposure to O 2 . However, upon introducing the bimetallic NCs to a reducing atmosphere, the Cu was found to reappear and reincorporate into a crystalline phase, forming the initial bimetallic structures. By combining TS, PDF analysis and in situ HR-TEM, we saw that Cu segregates to the NC surfaces or forms small CuO domains under O 2 -exposure. Our results thus indicate that the Cu mobility promotes segregation and formation of CuO along with the formation of a monometallic phase, which ultimately changes the resulting active surface sites of the nanocatalyst. Understanding the dynamical structure–property relations of nanocatalysts is key to enable rational design of efficient and robust catalysts for controlled catalytic reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

LiNi 0.8 Fe 0.1 Al 0.1 O 2 as a Cobalt-Free Cathode Material with High Capacity and High Capability for Lithium-Ion Batteries

Obtaining cathode materials with high capacity and cycle stability is one of the main challenges regarding the success of electric vehicle technologies. However, most of the widely used materials with these properties involve the use of toxic and expensive cobalt as the active material. To overcome this challenge, this work proposes a novel cobalt-free cathode material, synthesized for the first time using a solid-state reaction, whose general formula is LiNi 0.8 Fe 0.1 Al 0.1 O 2 (NFA). This class of materials offers high capacity and reduces the battery costs by removing cobalt, without jeopardizing the structural stability and safety of the NFAs. The morphology and the structural properties of the obtained NFA cathode material were characterized using different techniques, e.g., scanning electronic microscopy, X-ray diffraction, X-ray fluorescence, and infrared and Raman spectroscopies. The electrochemical activity and diffusivity of the Li-ion during lithium removal and its insertion into the bulk of the NFA cathode demonstrated high-yield specific capacities of ≈180 mAh g –1 at 0.1C, along with a reasonable rate capability and cycling stability, with a capacity retention of ≈99.6% after 100 charge/discharge cycles at a rate of C/2, and whose operando X-ray diffraction experiments have been used to study the crystallographic transitions during the lithiation–delithiation reaction.

25 ENERGY STORAGE↗
DOE OSTI2024

Exploiting Saturation Regimes and Surface Effects to Tune Composite Design: Single Platelet Nanocomposites of Peptoid Nanosheets and CaCO 3

Mineral-polymer composites found in nature exhibit exceptional structural properties essential to their function, and transferring these attributes to the synthetic design of functional materials holds promise across various sectors. Biomimetic fabrication of nanocomposites introduces new pathways for advanced material design and explores biomineralization strategies. This study presents a novel approach for producing single platelet nanocomposites composed of CaCO 3 and biomimetic peptoid (N-substituted glycines) polymers, akin to the bricks found in the brick-and-mortar structure of nacre, the inner layer of certain mollusc shells. The significant aspect of the proposed strategy is the use of organic peptoid nanosheets as the scaffolds for brick formation, along with their controlled mineralization in solution. Here, we employ the B28 peptoid nanosheet as a scaffold, which readily forms free-floating zwitterionic bilayers in aqueous solution. The peptoid nanosheets were mineralized under consistent initial conditions (σ calcite = 1.2, pH 9.00), with variations in mixing conditions and supersaturation profiles over time aimed at controlling the final product. Nanosheets were mineralized in both feedback control experiments, where supersaturation was continuously replenished by titrant addition and in batch experiments without a feedback loop. Complete coverage of the nanosheet surface by amorphous calcium carbonate was achieved under specific conditions with feedback control mineralization, whereas vaterite was the primary CaCO 3 phase observed after batch experiments. Thermodynamic calculations suggest that time-dependent supersaturation profiles as well as the spatial distribution of supersaturation are effective controls for tuning the mineralization extent and product. We anticipate that the control strategies outlined in this work can serve as a foundation for the advanced and scalable fabrication of nanocomposites as building blocks for nacre-mimetic and functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Fabric geometry distortion during composites processing

Waviness and tow misalignment are often cited as possible causes of data scatter and lower compression stiffness and strength in textile composites. Strength differences of as much as 40 percent have been seen in composites that appear to have the same basic material and structural properties -- i.e., yarn orientation, yarn size, interlacing geometry. Fabric geometry distortion has been suggested as a possible reason for this discrepancy, but little quantitative data or substantial evidence exists. The focus of this research is to contribute to the present understanding of the causes and effects of geometric distortion in textile composites. The initial part of the study was an attempt to gather qualitative information on a variety of textile structures. Existing and new samples confirmed that structures with a significant direction presence would be more susceptible to distortion due to the compaction process. Thus, uniweaves (fiber vol frac: 54-72 percent) biaxial braids (vf: 34-58 percent) demonstrated very little fabric geometry distortion. In stitched panels, only slight buckling of z-direction stitches was observed, primarily near the surface. In contrast, for structures with high compaction ratios -- e.g., large cylindrical yarns (2.5:1) orpowder towpreg (4:1) -- there were visible distortions where previously smooth and periodic undulations were transformed to abrupt changes in direction. A controlled study of the effect of forming pressure on distortion was conducted on type 162 glass plain weave fabrics. Panels (6 x 6 in) were produced via a resin infusion type setup, but with an EPON 815 epoxy resin. Pressures ranging from hand layup to 200 psi were used (vf: 34-54 percent). Photomicrographs indicated that at pressures up to 50 psi, large changes in thickness were due primarily to resin squeeze out. At higher pressures, when intimate contact was made between the layers, there was some tow flattening and in-plane shifting to optimize nesting. However, even at 200 psi the period and amplitude of the tow undulation remained constant, suggesting that for this relatively fine fabric, distortions from compaction were not a problem. Because of the interest in using larger tows (to reduce cost) and more complex structures, tests were also run on 2D triaxial glass braid (113 yd/lb at 0, 225 yd/lb at +/- 45). Forming pressures of 20, 50, 200, and 500 psi were used, and short block compression tests were run. The 500 psi specimen had a 10 percent decrease in modulus and an almost 50 percent decrease in strength (vs. 20 psi). Because the total fiber wgt/panel was kept constant, the thickness varied from 0.32 to 0.22 in (49-70 percent vf). Yet, the strength value is clearly below what would be expected, even with the decrease in thickness. Photomicrographs of these samples will be taken to determine if more fabric distortion exists in the 500 psi specimens. Finally, because the ultimate goal is to be able to predict and control distortion in a variety of textile structures, a model compaction test was developed to directly measure the deformation of the tows during compaction. Layers of dry glass fabric were placed in a mold with a clear plexiglass window. The yarn amplitude and period was then calculated using image analysis of the videotaped deformation. Preliminary tests demonstrated the feasibility of this technique for simple fabrics with large tows.

Chen, Julie↗
DOE OSTI2021

Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses

Ionic liquids are known to have tunable solvation properties, based on the pairing of different anions and cations, but the compositional landscape is vast and challenging to navigate efficiently. Some computational screening protocols are available, but they can be either time-consuming or difficult to implement. Herein, we perform a detailed investigation of the fundamental role of electrostatic interactions in these systems. We effectively develop a bridge between the previous volume-based approach (VBA) with a quantum structure–property relationship (QSPR) approach to create fast, simple screening guidelines. We propose a new parameter that is applicable to both monovalent and multivalent ions, the ionic polarity index (IPI), which is defined as the ratio of the average electrostatic surface potential ($\bar{V}$) of the ion to the net charge of the ion (q). The IPI correlation has been tested on a diverse dataset of 121 ions and reliable predictions can be obtained within a homologous series of ionic liquid compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

X-ray nanodiffraction imaging reveals distinct nanoscopic dynamics of an ultrafast phase transition

Significance Phase transitions, the changes between states of matter with distinct electronic, magnetic, or structural properties, are at the center of condensed matter physics and underlie valuable technologies. First-order phase transitions are intrinsically heterogeneous. When driven by ultrashort excitation, nanoscale phase regions evolve rapidly, which has posed a significant experimental challenge to characterize. The newly developed laser-pumped X-ray nanodiffraction imaging technique reported here has simultaneous 100-ps temporal and 25-nm spatial resolutions. This approach reveals pathways of the nanoscale structural rearrangement upon ultrafast optical excitation, different from those transitions under slowly varying parameters. The spatiotemporally resolved structural characterization provides crucial nanoscopic insights into ultrafast phase transitions and opens opportunities for controlling nanoscale phases on ultrafast time scales.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sodium dodecyl sulfate modulates the structure and rheological properties of Pluronic F108–poly(acrylic acid) coacervates)

Micelles formed within coacervate phases can impart functional properties, but it is unclear if this micellization provides mechanical reinforcement of the coacervate whereby the micelles act as high functionality crosslinkers. Here, we examine how sodium dodecyl sulfate (SDS) influences the structure and properties of Pluronic F108–polyacrylic acid (PAA) coacervates as SDS is known to decrease the aggregation number of Pluronic micelles. Increasing the SDS concentration leads to larger water content in the coacervate and an increase in the relative concentration of PAA to the other solids. Rheological characterization with small angle oscillatory shear (SAOS) demonstrates that these coacervates are viscoelastic liquids with the moduli decreasing with the addition of the SDS. The loss factor (tan δ) initially increases linearly with the addition of SDS, but a step function increase in the loss factor occurs near the reported CMC of SDS. However, this change in rheological properties does not appear to be correlated with any large scale structural differences in the coacervate as determined by small angle X-ray scattering (SAXS) with no signature of Pluronic micelles in the coacervate when SDS concentration is >4 mM during formation of the coacervate, which is less than that observed (6 mM SDS) in initial Pluronic F108 solution despite the higher polymer concentration in the coacervate. Finally, these results suggest that the mechanical properties of polyelectrolyte-non-ionic surfactant coacervates are driven by the efficicacy of binding between the complexing species driving the coacervate, which can be disrupted by competitive binding of the SDS to the Pluronic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Direct observation of a magnetic-field-induced Wigner crystal

Wigner predicted that when the Coulomb interactions between electrons become much stronger than their kinetic energy, electrons crystallize into a closely packed lattice. A variety of two-dimensional systems have shown evidence for Wigner crystals (WCs). However, a spontaneously formed classical or quantum WC has never been directly visualized. Neither the identification of the WC symmetry nor direct investigation of its melting has been accomplished. Here we use high-resolution scanning tunnelling microscopy measurements to directly image a magnetic-field-induced electron WC in Bernal-stacked bilayer graphene and examine its structural properties as a function of electron density, magnetic field and temperature. At high fields and the lowest temperature, we observe a triangular lattice electron WC in the lowest Landau level. The WC possesses the expected lattice constant and is robust between filling factor ν ≈ 0.13 and ν ≈ 0.38 except near fillings where it competes with fractional quantum Hall states. Increasing the density or temperature results in the melting of the WC into a liquid phase that is isotropic but has a modulated structure characterized by the Bragg wavevector of the WC. At low magnetic fields, the WC unexpectedly transitions into an anisotropic stripe phase, which has been commonly anticipated to form in higher Landau levels. Furthermore, analysis of individual lattice sites shows signatures that may be related to the quantum zero-point motion of electrons in the WC lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Ab Initio Simulation of Medium-Range Ordering in Ionic Glass Electrolytes LiSiPON and LiNaSiPON

Ionic glasses can exhibit a unique combination of optical transparency, electronic resistivity, ionic conductivity, and mechanical ductility. The origin of the relatively high ionic conductivity and ductility is poorly understood. Recently, these ionic glasses were found to have medium-range ordering (MRO) similar to that of metallic glasses. This MRO significantly impacts the properties of metallic glasses and is also expected to significantly impact the properties of ionic glasses. Here, this work used ab initio molecular dynamics (AIMD) simulations to study the effect of ionic glass composition on the MRO. The AIMD models showed that the degree of MRO increased as the temperature of the LiSiPON ionic glass decreased. The modeling also showed that the MRO is suppressed when 50% of Li is substituted with Na. This work lays the foundation for using AIMD to identify clear structure–property relationships in ionic glasses, allowing their properties to be optimized.

Osetsky, Yuri N. [Oak Ridge National Laboratory (O↗
DOE OSTI2022

Tolerance Factor for Stabilizing 3D Hybrid Halide Perovskitoids Using Linear Diammonium Cations

Three-dimensional (3D) halide perovskites have attracted enormous research interest, but the choice of the A-site cations is limited by the Goldschmidt tolerance factor. In order to accommodate cations that lie outside the acceptable range of the tolerance factor, low-dimensional structures usually form. To maintain the favorable 3D connection, the links among the metal-halide octahedra need to be rearranged to fit the large cations. This can result in a departure from the proper corner-sharing perovskite architectures and lead to distinctly different perovskitoid motifs with edge- and face-sharing. In this work, we report four new 3D bromide perovskitoids incorporating linear organic diammonium cations, A'Pb 2 Br 6 (A' is a +2 cation). We propose a rule that can guide the further expansion of this class of compounds, analogous to the notion of Goldschmidt tolerance factor widely adopted for 3D AMX 3 perovskites. The fundamental building blocks in A'Pb 2 Br 6 consist of two edge-shared octahedra, which are then connected by corner-sharing to form a 3D network. Different compounds adopt different structural motifs, which can be transformed from one to another by symmetry operations. Electronic structure calculations suggest that they are direct bandgap semiconductors, with relatively large band dispersions created by octahedra connected by corner-sharing. They exhibit similar electronic band structures and dynamic lattice characteristics to the regular 3D AMX 3 perovskites. Structures with smaller Pb–Br–Pb angles and larger octahedra distortion exhibit broad photoluminescence at room temperature. Furthermore, the emerging structure–property relationships in these 3D perovskitoids set the foundation for designing and investigating these compounds for a variety of optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Benchmarking machine learning interatomic potentials via phonon anharmonicity

Abstract Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, machine learning interatomic potentials (MLIPs) can accurately reproduce first-principles data at a cost similar to that of conventional interatomic potential approaches. While MLIPs have been extensively tested across various classes of materials and molecules, a clear characterization of the anharmonic terms encoded in the MLIPs is lacking. Here, we benchmark popular MLIPs using the anharmonic vibrational Hamiltonian of ThO 2 in the fluorite crystal structure, which was constructed from density functional theory (DFT) using our highly accurate and efficient irreducible derivative methods. The anharmonic Hamiltonian was used to generate molecular dynamics (MD) trajectories, which were used to train three classes of MLIPs: Gaussian approximation potentials, artificial neural networks (ANN), and graph neural networks (GNN). The results were assessed by directly comparing phonons and their interactions, as well as phonon linewidths, phonon lineshifts, and thermal conductivity. The models were also trained on a DFT MD dataset, demonstrating good agreement up to fifth-order for the ANN and GNN. Our analysis demonstrates that MLIPs have great potential for accurately characterizing anharmonicity in materials systems at a fraction of the cost of conventional first principles-based approaches.

interatomic potentials↗
DOE OSTI2026

Ensemble Effects on Hydroxide Bond Dissociation Free Energies in Polyoxovanadate Clusters

Understanding structure-property relationships is foundational to numerous modern chemistries, such as proton-coupled electron transfer (PCET). However, an experimentally measured property is the result of the behavior from an ensemble of molecules. Neglecting ensemble effects, especially under complex chemical environments, may obfuscate these relationships and lead to discrepancies between theory and experiment. In this work, we demonstrate the impact of configurational entropy and local chemical environments on hydroxide bond dissociation free energies [BDFE- (O−H)] for a set of polyoxovanadate nanoclusters, at ambient conditions. The O−H bond strengths are investigated via density functional theory (DFT) coupled with statistical thermodynamic analysis and bilinear modeling, and compared with previous experimental results on the same systems, namely electrochemical solutions of: [V 6 O 13−x (OH) x (TRIOL R ) 2 ] −2 (x = 2, 4, 6; R = NO 2 , Me) and [V 6 O 11−x (OMe) 2 (OH) x (TRIOL NO 2 ) 2 ] −2 (x = 2, 4). Interestingly, we find that ensemble effects, even at room temperature, can account for a significant portion of the BDFE(O−H) trend with the degree of reduction via H atom binding, which cannot be fully captured by single-structure, static DFT calculations. Moreover, we find that the ensemble effects may be replicated statistically, requiring only enumeration of energetically accessible H-binding sites. With the ensemble effects resolved, we present a simple bilinear model to reconcile remaining biases between experiment and ensemble-informed theory, which corelate with clusterspecific electronic environment differences. The bilinear model achieves outstanding accuracy vs experiments with a root-mean squared error of 0.4 kcal/mol. Finally, based on the physicochemical characteristics of hydrogen interaction with polyoxometalates, we present a simple methodology that captures the BDFE(O−H) trend while dramatically reducing required DFT calculations by 98% and achieving accuracy within 1 kcal/mol. Overall, this work elucidates the roles and structural origins of configurational entropy and chemical effects on polyoxometalate hydroxide bond energies, with potential applicability to various atomically precise metal oxide systems. Importantly, it introduces models for rapid and highly accurate property calculations in connection with experiments.

Cluster chemistry↗
DOE OSTI2023

Structure and magnetism of AlCoCrCuFeNi high-entropy alloy

We report on the investigation of magnetic and structural properties of AlCoCrCuFeNi, which is known to crystallize in a dual phase solid solution: the face-centred cubic (FCC) or the body-centred cubic (BCC). The results of neutron (NPD) and synchrotron powder diffraction (SXRD) allow to partially resolve magnetic information coming from BCC and FCC phases, which is impossible in the bulk magnetic measurements. Electron diffraction (PED) revealed that AlCoCrCuFeNi forms dendritic microstructure with the Cu-rich FCC phase and the Ni-rich BCC phase. Lattice parameters obtained from PED method are in good agreement with parameters obtained after refinement on the basis of powder X-ray diffraction measurements. The local crystal and electronic structure around Co was studied using Co K X-ray Absorption Spectroscopy (XAS). The magnetic measurements show that AlCoCrCuFeNi reveal a ferromagnetic transition at about 330K and displays magnetic hysteresis loop at the room temperature. Results from NPD suggest that the magnetic moment is mostly located in the BCC subsystem. The alloy shows soft magnetic properties. Saturated magnetizations (M s ), remanence ratio (M r /M s ) and coercivity (H c ) of the cast are estimated to be 45.10emu/g, 5.1% and 56 Oe at 300K, respectively. Finally, the BCC-FCC phase transformation up to 673K (400°C) was investigated using temperature dependent NPD, where a possible second BCC phase was identified.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Materials Dynamics

The Materials Dynamics area of leadership focuses on understanding process-structure-properties-performance (PSPP) relationships for the extreme conditions of dynamic loading. This research encompasses controlled synthesis of materials to meet dynamic performance requirements and entails computational coupling across length and time scales for three-dimensional microstructure modeling. For this leadership area, we define dynamic loading as strain rates ≥ 10 3 /s and often, high pressures. A key grand challenge of this area is to predict and measure the evolution of microstructural phases, defect structures, and electronic structure under dynamic conditions while also measuring local temperature to understand transition states. Solving this challenge will require agile, multi-dimensional data analysis and interpretation capability.

36 MATERIALS SCIENCE↗