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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Combining 3D printing of copper current collectors and electrophoretic deposition of electrode materials for structural lithium-ion batteries

Serving as a proof of concept, additive manufacturing and electrophoretic deposition are leveraged in this work to enable structural lithium-ion batteries with load-bearing and energy storage dual functionality. The preparation steps of a complex 3D printed copper current collector, involving the formulation of a photocurable resin formulation, as well as the vat photopolymerization process followed by a precursors-based solution soaking step and thermal post-processing are presented. Compression and microhardness testing onto the resulting 3D printed copper current collector are shown to demonstrate adequate mechanical performance. Electrophoretic deposition of graphite as a negative electrode active material and other additives was then performed onto the 3D printed copper collector, with the intention to demonstrate energy storage functionality. Half-cell electrochemical cycling of the 3D multi-material current collector/negative electrode versus lithium metal finally demonstrates that structural battery components can be successfully obtained through this approach.

25 ENERGY STORAGE↗
DOE OSTI2025

Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers

The accurate first-principles description of strongly correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that maintain the essential physics of strongly correlated materials. The solution of these material-specific models is still exponentially difficult to generate on classical computers, but quantum algorithms allow for a significant speed-up in obtaining the ground states of these compressed Hamiltonians. Here, we demonstrate that using quantum algorithms to obtain the properties of downfolded Hamiltonians can indeed yield high-fidelity solutions. By combining ab initio downfolding and variational quantum eigensolvers, we correctly predict the antiferromagnetic state of one-dimensional cuprate Ca 2 Cu O 3 , the excitonic ground state of monolayer W Te 2 , and the charge-ordered state of correlated metal Sr VO 3 . Numerical simulations using a classical tensor network implementation of variational quantum eigensolvers allow us to simulate large models with up to 54 qubits and encompassing up to four bands in the correlated subspace, which is indicative of the complexity that our framework can address. Through these methods we demonstrate the potential of classical preoptimization and downfolding techniques for enabling efficient materials simulation using quantum algorithms.

Alvertis, Antonios M. [NASA, Ames; LBNL, Berkeley]↗
DOE OSTI2021

Pressure-Driven Sequential Lattice Collapse and Magnetic Collapse in Transition-Metal-Intercalated Compounds Fe x NbS 2

Volume collapse under high pressure is an intriguing phenomenon involving subtle interplay between lattice, spin, and charge. The two most important causes of volume collapse are lattice collapse (low-density to high-density) and magnetic collapse (high-spin to low-spin). Herein we report the pressure-driven sequential volume collapses in partially intercalated Fe x NbS 2 (x = 1/4, 1/3, 1/2, 2/3). Because of the distinct interlayer atomic occupancy, the low-iron-content samples exhibit both lattice and magnetic collapses under compression, whereas the high-iron-content samples exhibit only one magnetic collapse. Therefore, theoretical calculations indicate that the low-pressure volume collapses for x = 1/4 and x = 1/3 are lattice collapses, and the high-pressure volume collapses for all four samples are magnetic collapses. The magnetic collapse involving the high-spin to low-spin crossover of Fe2+ has also been verified by in situ X-ray emission measurements. Integrating two distinct volume collapses into one material provides a rare playground of lattice, spin, and charge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effects of the surface termination and the oxygen vacancy position on LaNiO 3 ultra-thin films: First-principles study

In this study, while ultra-thin layers of the LaNiO 3 film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of possible oxygen vacancies and their effects on the correlated electronic structure have been rarely studied using first principles. Here, we investigate the effects of the surface termination and the oxygen vacancy position on the electronic properties and vacancy energetics of LaNiO 3 ultra-thin films under the compressive strain using density functional theory plus U (DFT + U). We find that oxygen vacancies can be easily formed in the Ni layers with the NiO 2 terminated surface (0.5 u.c. and 1.5 u.c. thickness) compared to the structures with the LaO terminated surface and the in-plane vacancy is energetically favored than the out-of-plane vacancy. When two vacancy sites are allowed, the Ni square plane geometry is energetically more stable in most cases as two oxygen vacancies tend to stay near a Ni ion. Strong anisotropy between the in-plane and out-of-plane vacancy formation as well as the layer and orbital dependent electronic structure occur due to strain, surface termination, charge reconstruction, and quantum confinement effects. The in-plane vacancy of the NiO 2 terminated structure is favored since the released charge due to the oxygen vacancy can be easily accommodated in the d x 2 -y 2 orbital, which is less occupied than the d z 2 orbital. Remarkably, the oxygen vacancy structure containing the Ni square-plane geometry becomes an insulating state in DFT + U with a sizable band gap of 1.2 eV because the large crystal field splitting between d z 2 and d x 2 -y 2 orbitals in the square-plane favors an insulating state and the Mott insulating state is induced in other Ni sites due to strong electronic correlations. In the thin-film structure without oxygen vacancies, the strong correlation effect in DFT + U drives a pseudogap ground state at the Fermi energy, similarly as the experimental photo-emission spectra; however, the variation of the DFT + U electronic structure depending on the surface termination becomes weaker compared to those obtained in DFT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Minimizing the diffusivity difference between vacancies and interstitials in multi-principal element alloys

Interstitial atoms usually diffuse much faster than vacancies, which is often the root cause for the ineffective recombination of point defects in metals under irradiation. Here, via ab initio modeling of single-defect diffusion behavior in the equiatomic NiCoCrFe(Pd) alloy, we demonstrate an alloy design strategy that can reduce the diffusivity difference between the two types of point defects. The two diffusivities become almost equal after substituting the NiCoCrFe base alloy with Pd. The underlying mechanism is that Pd, with a much larger atomic size (hence larger compressibility) than the rest of the constituents, not only heightens the activation energy barrier ( E a ) for interstitial motion by narrowing the diffusion channels but simultaneously also reduces E a for vacancies due to less energy penalty required for bond length change between the initial and the saddle states. Our findings have a broad implication that the dynamics of point defects can be manipulated by taking advantage of the atomic size disparity, to facilitate point-defect annihilation that suppresses void formation and swelling, thereby improving radiation tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dynamical Correlations and Order in Magic-Angle Twisted Bilayer Graphene

The interplay of dynamical correlations and electronic ordering is pivotal in shaping phase diagrams of correlated quantum materials. In magic-angle twisted bilayer graphene, transport, thermodynamic, and spectroscopic experiments pinpoint a competition between distinct low-energy states with and without electronic order, as well as between localized and delocalized charge carriers. In this study, we utilize dynamical mean-field theory on the topological heavy fermion model of twisted bilayer graphene to investigate the emergence of electronic correlations and long-range order in the absence of strain. We contrast moment formation, Kondo screening, and ordering on a temperature basis and explain the nature of emergent correlated states based on three central phenomena: (i) the formation of local spin and valley isospin moments around 100 K, (ii) the ordering of the local isospin moments around 10 K preempting Kondo screening, and (iii) a cascadic redistribution of charge between localized and delocalized electronic states upon doping. At integer fillings, we find that low-energy spectral weight is depleted in the symmetric phase, while we find insulating states with gaps enhanced by exchange coupling in the zero-strain ordered phases. Doping away from integer filling results in distinct metallic states: a “bad metal” above the ordering temperature, where scattering off the disordered local moments suppresses electronic coherence, and a “good metal” in the ordered states with coherence of quasiparticles facilitated by isospin order. This finding reveals coherence from order as the microscopic mechanism behind the Pomeranchuk effect observed experimentally by Rozen [] and by Saito []. Upon doping, there is a periodic charge reshuffling between localized and delocalized electronic orbitals leading to cascades of doping-induced Lifshitz transitions, local spectral weight redistributions, and periodic variations of the electronic compressibility ranging from nearly incompressible to negative. Our findings highlight the essential role of charge transfer, hybridization, and ordering in shaping the electronic excitations and thermodynamic properties in twisted bilayer graphene and provide a unified understanding of the most puzzling aspects of scanning tunneling spectroscopy, transport, and compressibility experiments. Published by the American Physical Society 2024

Physics↗
DOE OSTI2022

Emergence of asymmetric skew-scattering dominated anomalous Nernst effect in the spin gapless semiconductors Co 1+x Fe 1-x CrGa

Heusler alloy-based spin gapless semiconductors (SGSs) with very high Curie temperatures ( T C ) have recently gained enormous attention because of their unconventional electronic structures. They exhibit a nonzero band gap in one of the spin channels and a zero band gap in the other spin channel, making them an important class of materials for tunable spin transport. Here, we report the experimental observation of anomalous Nernst effect (ANE) in Co 1 + x Fe 1 - x CrGa ( x = 0 , 0.2, 0.4, and 0.5), which are the emerging quaternary Heusler alloy-based SGSs. While the electron-electron elastic scattering and the disorder-mediated weak localization effect play the major roles in electrical transport for all the samples at low temperatures, the magnon-drag effect was found to dominate the longitudinal thermoelectric transport. The ANE coefficient at room temperature increases from ≈ 0.018 μ V K - 1 for x = 0 to ≈ 0.063 μ V K - 1 for x = 0.5 , which is higher than that for Ni 81 Fe 19 and compressively strained SrRu O 3 films. Our analysis indicates that the observed ANE in these samples originates from asymmetric skew scattering of charge carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tiny Sc Allows the Chains to Rattle: Impact of Lu and Y Doping on the Charge-Density Wave in ScV 6 Sn 6

The kagome metals display an intriguing variety of electronic and magnetic phases arising from the connectivity of atoms on a kagome lattice. A growing number of these materials with vanadium–kagome nets host charge–density waves (CDWs) at low temperatures, including ScV 6 Sn 6 , CsV 3 Sb 5 , and V 3 Sb 2 . Curiously, only the Sc version of the RV 6 Sn 6 materials with a HfFe 6 Ge 6 -type structure hosts a CDW (R = Gd–Lu, Y, Sc). In this study, we investigate the role of rare earth size in CDW formation in the RV 6 Sn 6 compounds. Magnetization measurements on our single crystals of (Sc,Lu)V 6 Sn 6 and (Sc,Y)V 6 Sn 6 establish that the CDW is suppressed by substituting Sc by larger Lu or Y. Single-crystal X-ray diffraction reveals that compressible Sn–Sn bonds accommodate the larger rare earth atoms within loosely packed R–Sn–Sn chains without significantly expanding the lattice. We propose that Sc provides extra room in these chains crucial to CDW formation in ScV 6 Sn 6 . Our rattling chain model explains why both physical pressure and substitution by larger rare earth atoms hinder CDW formation despite opposite impacts on lattice size. Here, we emphasize the cooperative effect of pressure and rare earth size by demonstrating that pressure further suppresses the CDW in a Lu-doped ScV 6 Sn 6 crystal. Our model not only addresses why a CDW only forms in the RV 6 Sn 6 materials with tiny Sc but also advances our understanding of why unusual CDWs form in the kagome metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Evaluation of Engineered Form MOFs CaSDB and HKUST-1

Idaho National Laboratory (INL) and Pacific Northwest National Laboratory (PNNL) have studied different sorbents for the purpose of separating krypton (Kr) and xenon (Xe). PNNL has researched various metal-organic frameworks (MOFs) that have characteristics theoretically suitable for the separation. Based on computational analysis, PNNL chose Calcium–4,4’–sulfonyl dibenzoate (CaSDB) and Hong Kong University of Science and Technology MOF1 (HKUST–1). The raw MOFs are supplied in a powder form and must be incorporated into a robust engineered form to be viable for gas separation. In 2016, PNNL produced an engineered form of CaSDB by compressing and grinding the raw MOF material. This form was sent to INL for adsorption testing. Gentle mechanical agitation of the compressed form produced a large amount of powder, resulting in the conclusion that the form was not viable for the application. In 2019, INL successfully produced two engineered forms, CaSDB–EF1 and HKUST–EF2, by incorporating the active MOF powders into a polyacrylonitrile (PAN) binder. PNNL also produced two engineered forms, CaSDB–10pmma and HKUST–10pmma, by using polymethyl methacrylate (PMMA) as a binder. Surface area analysis indicated that the forms could be viable for separations in which the CaSDB–EF1 retained 84% of the raw CaSDB surface area and CaSDB–10pmma retained 48%. HKUST–EF2 retained all the raw HKUST–1 surface area, whereas HKUST–10pmma retained only 28%. Mechanical stability testing demonstrated that the PMMA forms formed a fine powder whereas, the PAN forms did not. In general, adsorption testing showed that CaSDB–10pmma had a lower Xe breakthrough capacity than CaSDB–EF1, but a higher saturation capacity at both room temperature and at 253 K. The CaSDB MOF was intended to be used as a room temperature sorbent to capture Xe. However, both CaSDB engineered forms displayed relatively short initial break through times. Reduced temperature increased the Xe capacity of both engineered forms. HKUST–1 was expected to be effective only at sub-zero temperatures. At 195 K, HKUST–10pmma had an initial Xe breakthrough capacity of 119 mmol/ kg, compared to HKUST–EF2 at 339 mmol/ kg. The saturation capacities were 275 and 383 mmol/ kg, respectively. HKUST–10ppm also had a lower Kr capacity of 1.7 mmol/kg, whereas the HKUST–EF had a Kr capacity of 3 mmol/ kg. Test results indicate that the PAN engineered forms are a more suitable choice for the complete separation of Xe and Kr, due to the increase in initial breakthrough capacity. CaSDB allows rapid breakthrough of Kr and Xe regardless of the type of engineered form. At 253 K, it is more viable, but is still not the most effective sorbent. HKUST–EF2 demonstrated viability for Xe capture at 195 K, which may merit further study, however it may be cost prohibitive.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Development of High-Temperature Bonding Techniques to Enable High-Temperature Static or Dynamic Strain Measurements

Current light-water nuclear reactors rely on a variety of different sensors and sensor applications to meet their structural health monitoring needs throughout the entirety of the reactor primary, secondary, and containment systems. Optical fiber–based sensor technologies could provide solutions to reduce the sensor system footprint while enhancing the measurement fidelity and spatial resolution by leveraging distributed monitoring techniques. Moreover, advanced reactors may require optical fiber–based sensors for structural health monitoring because their operating temperatures will exceed the limits of conventional transducers used to acquire dynamic strain or acoustic data in nuclear power plants. Therefore, this report describes experiments targeting the development of high-temperature bonding techniques that would allow for potentially long lengths of fibers to be bonded to metallic reactor components in advanced reactor systems. The high temperatures experienced within target application, next-generation nuclear reactors, necessitate a high-temperature resistant bond to limit the amount of tension on the fiber at the target application temperature. The primary bonding method investigated in this work is brazing; hot-rolling has also been investigated to a lesser extent. Both techniques are well-suited to bonding optical fibers to large reactor components such as primary coolant piping, pressure vessels, or heat exchangers. Optical frequency domain reflectometry was used to monitor the strain in metal-coated optical fibers before, during, and after the high-temperature bonding process. On select optical fibers that were successfully bonded, additional thermal cycling was performed to assess the extent to which the fiber remained bonded based on the expected thermal expansion of the test specimen material. The results of the various experiments yielded the following general conclusions: (1) brazing is a viable technique for bonding and allows significant compressive strain to be applied to the fiber at room temperature; (2) hot-rolling is a viable technique as well, which has been more optimized than the brazing technique for bonding, but less residual compressive strain has been observed with this technique; and (3) both techniques will need further development and optimization to demonstrate bonding of a long length of fiber that can provably operate at relevant temperatures for an advanced nuclear reactor application.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Effect of Pressure on Crystal Structure and Phonon Density of States of FeSi

The strongly correlated material FeSi displays several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a material with several geochemical implications as a possible constituent at the Earth's core-mantle boundary (CMB). Previous theoretical studies predicted a pressure-induced B20-B2 transition at ambient temperature below 40 GPa; however, experimentally, the structural transition is observed only at high P-T conditions. In this study, we have performed high-pressure powder X-ray diffraction (XRD) up to 90 GPa and Nuclear Resonant Inelastic X-ray Scattering (NRIXS) measurements up to 120 GPa to understand the phase stability and lattice dynamics. Our study provides evidence for a non-hydrostatic stress-induced B20-B2 transition in FeSi at around 36 GPa. We deduced the Fe partial phonon density of states (PDOS) and thermal parameters from NRIXS measurements up to 120 GPa and compared them with density functional theory (DFT) calculations. Furthermore, the computations show pressure-induced metallization and the band gap closing around 12 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Phonon mixing in the charge density wave state of ScV6Sn6

Abstract Kagomé metals are widely recognized, versatile platforms for exploring topological properties, unconventional electronic correlations, magnetic frustration, and superconductivity. In the R V 6 Sn 6 family of materials ( R = Sc, Y, Lu), ScV 6 Sn 6 hosts an unusual charge density wave ground state as well as structural similarities with the A V 3 Sb 5 system ( A = K, Cs, Rb). In this work, we combine Raman scattering spectroscopy with first-principles lattice dynamics calculations to reveal phonon mixing processes in the charge density wave state of ScV 6 Sn 6 . In the low temperature phase, we find at least four new peaks in the vicinity of the V-containing totally symmetric mode near 240 cm −1 suggesting that the density wave acts to mix modes of P 6/ m m m and $$R\bar{3}m$$ R 3 ¯ m symmetry - a result that we quantify by projecting phonons of the high symmetry state onto those of the lower symmetry structure. We also test the stability of the short-range ordered density wave state under compression and propose that both physical and chemical pressure quench the effect. We discuss these findings in terms of symmetry and the structure-property trends that can be unraveled in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Applying design principles to improve hydrogen storage capacity in nanoporous materials

Hydrogen is an attractive option for energy storage because it can be produced from renewable sources and produces environmentally benign byproducts. However, the volumetric energy density of molecular hydrogen at ambient conditions is low compared to other storage methods like batteries, so it must be compressed to attain a viable energy density for applications such as transportation. Nanoporous materials have attracted significant interest for gas storage because they can attain high storage density at lower pressure than conventional compression. Here, we examine how to improve the cryogenic hydrogen storage capacity of a series of porous aromatic frameworks (PAFs) by controlling the pore size and increasing the surface area by adding functional groups. We also explore tradeoffs in gravimetric and volumetric measures of the hydrogen storage capacity and the effects of temperature swings using grand canonical Monte Carlo simulations. We also consider the effects of adding functional groups to the metal–organic framework NU-1000 to improve its hydrogen storage capacity. We find that highly flexible alkane chains do not improve the hydrogen storage capacity in NU-1000 because they do not extend into the pores; however, rigid chains containing alkyne groups do increase the surface area and hydrogen storage capacity. Finally, we demonstrate that the deliverable capacity of hydrogen in NU-1000 can be increased from 40.0 to 45.3 g/L (at storage conditions of 100 bar and 77 K and desorption conditions of 5 bar and 160 K) by adding long, rigid alkyne chains into the pores.

08 HYDROGEN↗
DOE OSTI2026

Strain in Metal Halide Perovskite Thin Films - Interfacial Mechanical Coupling

Hybrid organic−inorganic metal halide perovskites (MHPs) are promising semiconductors for photovoltaics and optoelectronics, but their commercial viability is limited by instability, particularly strain induced by mismatch in coefficients of thermal expansion (CTE) between the perovskite film and substrate. Here, we investigate strain development and relaxation in MHP thin films using in situ bending and Grazing Incidence Wide-Angle X-ray Scattering (GIWAXS). We quantify the film− substrate interfacial mechanical coupling and identify interfacial slippage beyond a critical strain (∼0.4%), with Br-2PACz exhibiting comparatively stronger interfacial mechanical coupling among common interface modifiers. Time-resolved GIWAXS reveals reversible macrostrain during thermal cycling driven by CTE mismatch. Leveraging this behavior, we introduce a prestrain process that induces persistent compressive strain after cooling, with partial relaxation over time. These results provide insight into interfacial mechanical coupling and strain dynamics, offering a framework for strain engineering in perovskite devices.

metals↗
DOE OSTI2024

The role of magnetic anisotropy in the magnetoresistance of Cr 2 O 3 /Al 2 O 3 thin film antiferromagnets

The magnetic states of antiferromagnetic insulating thin films are a promising medium for information storage, but characterization of these states has proven to be challenging. One approach is via magnetotransport measurements in an adjacent heavy metal layer. To this end, we synthesized and characterized a series of Cr 2 O 3 films and bilayers on Al 2 O 3 substrates with three different orientations: m-plane, a-plane, and c-plane. X-ray diffraction results demonstrated orientation control of the Cr 2 O 3 thin film, with m-plane films displaying a higher degree of mosaic spread than the a- and c-plane films. Reciprocal space maps showed that the films are mostly relaxed, although there was a small and different degree of strain in each orientation. The m-plane films were under 2% compressive strain, the a-plane film was under 0.5% compressive strain, and the c-plane film was completely relaxed to bulk values. To probe the magnetic state of the films, we measured the angular dependent magnetoresistance of Cr 2 O 3 /Pt bilayers for each orientation. We found a nontrivial temperature dependence of the sign of the magnetoresistance, pointing to the complex interplay between the exchange and anisotropy energies that vary with orientation. We propose that strain and mosaic spread may contribute to a difference in magnetic anisotropies among the samples and the resulting temperature dependence of the magnetoresistance. This work demonstrates the importance of considering the competition between antiferromagnetic exchange and magnetic anisotropy when storing information in the spin state of an antiferromagnetic insulator.

42 ENGINEERING↗
DOE OSTI2021

Unraveling the implications of finite specimen size on the interpretation of dynamic experiments for polycrystalline aluminum through direct numerical simulations

Normal and Pressure-shear plate impact (NPI and PSPI) experiments are popular experimental techniques for studying the mean-field macroscopic behavior of polycrystalline metals under high-rate dynamic loading. However, since both configurations rely upon geometry for subjecting the specimen to high strain rates, these experiments often involve a limited specimen size. Moreover, because of the inherent heterogeneities present within polycrystalline metals, it is difficult to ascertain if the size of the specimen and/or regions where measurements are made are sufficiently large for making representative inferences about the mean-field macroscopic properties from single-point velocity measurements. In the present study, we quantify the expected measurement variability on observable point measurements in NPI and PSPI experiments by carrying out direct numerical simulations (DNS) of statistically representative polycrystalline microstructures subjected to dynamic compression and compression-shear loading. In particular, we consider the role of specific material heterogeneities (e.g. the grain-to-grain difference in size, crystallographic orientation) on dispersion in the normal and transverse particle velocity records and on local fluctuations in key state variables (e.g. velocity, accumulated plastic strain) by incorporating these effects directly into a representative synthetic microstructure geometry and crystalline description of pure polycrystalline aluminum. The form of the present study is a large parametric investigation, consisting of ten ensembles of one hundred simulations. Each of the thousand simulations reflects a randomly realized synthetic microstructure in one of five cases of decreasing average grain size for the two loading configurations. Our analysis of the DNS results demonstrates that for both of these experimental configurations, the grain size directly correlates with the coefficient of variation (CV) in simulated point measurements, showing a convergent decrease in CV to zero (i.e. particle velocity record approaches the mean-field value) with decreasing grain size. Remarkably, the magnitude of variations in the particle velocity record is shown to be largest where the deviatoric stresses are most significant. In the case of NPI, this occurs at the elastic and plastic wavefront, whereas, in the case of PSPI, the magnitude of fluctuations are approximately constant throughout the experimental window time. The reasoning for the scatter in particle velocity due to the heterogeneous microstructure is demonstrated to be dependent on the mechanisms for accommodating deformation and on the interaction of reflection waves generated at sites of heterogeneities occurring at the scale of grains. Lastly, we develop a power-law description for the magnitude of scattering versus characteristic length, which provides a statistical framework for assessing the required number of grains per characteristic specimen dimension for minimizing scatter within these two experimental configurations (NPI, PSPI).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Topological electride phase of sodium at high pressures and temperatures

Sodium, a textbook example of a nearly-free-electron metal, exhibits unforeseen pressure-induced behavior including the stabilization of numerous polymorphs—some possessing extremely complex unit cells—as well as a metal-to-insulator transition to the iconic hP4 phase. However, until recently, most of the experimental and theoretical studies on solid sodium have been restricted to the low-temperature regime. In this work, using ab initio evolutionary structure searches coupled with quasiharmonic calculations, we discover seven new phases of sodium that are more stable than the known hP4 phase at pressure-temperature conditions that were recently attained in ramp-compression experiments. From these, our calculations suggest that P6 3 /m Na is the ground state between ≈250 GPa at 710 K and ≈350 GPa at 1900 K. Electronic structure calculations show that this phase is a topological semimetal with a Dirac nodal surface that is protected by a nonsymmorphic symmetry S 2z and an electride owing to its non-nuclear charge localized within one-dimensional honeycomb channels and zero-dimensional cages. Our results highlight the complexity of dense sodium's free-energy landscape and intricate electronic structure that emerges at finite temperatures and conditions where ionic cores overlap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High-precision shock equation of state measurements for metallic fluid carbon between 15 and 20 Mbar

Diamond is an efficient ablator material to convert the energy of high-power giant lasers into ablation pressure with applications for High-Energy-Density (HED) science, planetary science, and Inertial Confinement Fusion (ICF) research at the National Ignition Facility (NIF). Unfortunately, current theoretical equation of state models cannot reproduce all the observed experimental data in the multi-megabar regime particularly relevant for HED and ICF research. New experimental data on the behavior of carbon at extreme pressures and temperatures are, therefore, essential to improve our predictive capability to design and analyze dynamic compression experiments for HED or ICF research and build improved equation of state models in the future. In this paper, we report high-precision laser-driven shock compression measurements on diamond single crystals at the Omega Laser Facility. Using ultrafast Doppler optical Velocimetry Interferometer System for Any Reflector (VISAR) to track the leading shock front and a quartz plate as an in situ reference, we obtain relative pressure-density shock equation-of-state measurements between 15 and 20 Mbar with an impedance-matching procedure. We also report shock-and-release measurements in a spherical geometry at the NIF. The new data provide tight constraints on the compressibility of warm dense carbon along the Hugoniot of full density diamond, allowing us to discriminate between existing theoretical equation-of-state models. We find that both LLNL LEOS 9061 and LANL Sesame 7835 models capture well the shock compressibility in the explored range. LANL Sesame 7835 also reproduces well the observed shock-and-release behavior of diamond near 10–20 Mbar.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗