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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Evidence of shock-compressed stishovite above 300 GPa

SiO 2 is one of the most fundamental constituents in planetary bodies, being an essential building block of major mineral phases in the crust and mantle of terrestrial planets (1–10 M E ). Silica at depths greater than 300 km may be present in the form of the rutile-type, high pressure polymorph stishovite (P4 2 /mnm) and its thermodynamic stability is of great interest for understanding the seismic and dynamic structure of planetary interiors. Previous studies on stishovite via static and dynamic (shock) compression techniques are contradictory and the observed differences in the lattice-level response is still not clearly understood. Here, laser-induced shock compression experiments at the LCLS- and SACLA XFEL light-sources elucidate the high-pressure behavior of stishovite on the lattice-level under in situ conditions on the Hugoniot to pressures above 300 GPa. We find stishovite is still (meta-)stable at these conditions, and does not undergo any phase transitions. This contradicts static experiments showing structural transformations to the CaCl 2 , α-PbO 2 and pyrite-type structures. However, rate-limited kinetic hindrance may explain our observations. These results are important to our understanding into the validity of EOS data from nanosecond experiments for geophysical applications.

58 GEOSCIENCES↗
DOE OSTI2025

Phase transitions of β-ZnTe(en) 0.5 under hydrostatic pressure

Organic–inorganic hybrid semiconductors have enhanced and distinctive material properties. β-ZnTe(en) 0.5 , which consists of alternating layers of two-monolayer-thick zinc telluride (ZnTe) and ethylenediamine (en), exhibits high crystallinity, stability, and tunable optical properties. Using x-ray diffraction (XRD) and Fourier transform infrared spectroscopy, this study investigated the structural response of β-ZnTe(en) 0.5 to applied hydrostatic pressure. Pressure-induced phase transitions were observed at 2.1 and 3.3 GPa. Shifts in the XRD peaks indicate substantial anisotropy in the pressure response, with the layer stacking direction ( b axis) exhibiting high compressibility. The a and b lattice parameters showed −0.55% strain/GPa and −2.26% strain/GPa, respectively, contradicting theoretical calculations that predicted a more isotropic response. IR spectroscopy revealed abrupt changes in NH 2 and CH 2 vibrational modes corresponding to the phase transitions.

Chemical compounds↗
NASA NTRS1979

Phase transitions in Group III-V and II-VI semiconductors at high pressure

The structures and transition pressures of Group III-V and II-VI semiconductors and of a pseudobinary system (Ga/x/In/1-x/Sb) have been investigated. Results indicate that GaP, InSb, GaSb, GaAs and possible AlP assume Metallic structures at high pressures; a tetragonal, beta-Sn-like structure is adopted by only InSb and GaSb. The rocksalt phase is preferred in InP, InAs, AlSb, ZnO and ZnS. The model of Van Vechten (1973) gives transition pressures which are in good agreement with measured values, but must be refined to account for the occurrence of the ionic rocksalt structure in some compounds. In addition, discrepancies between the theoretical scaling values for volume changes at the semiconductor-to-metal transitions are observed.

Yu, S. C.↗
DOE OSTI2025

Structural chirality and related properties in periodic inorganic solids: review and perspectives

Abstract Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequences. Although these are perhaps most widely recognized within biology, chemistry, and pharmacology, recent advances in chiral phonons, topological systems, crystal enantiomorphic materials, and magneto-chiral materials have brought this topic to the forefront of condensed matter physics research. Our review discusses the symmetry requirements and the features associated with structural chirality in inorganic materials. This allows us to explore the nature of phase transitions in these systems, the coupling between order parameters, and their impact on the material’s physical properties. We highlight essential contributions to the field, particularly recent progress in the study of chiral phonons, altermagnetism, magnetochirality between others. Despite the rarity of naturally occurring inorganic chiral crystals, this review also highlights a significant knowledge gap, presenting challenges and opportunities for structural chirality mostly at the fundamental level, e.g. chiral displacive phase transitions, possibilities of tuning and switching structural chirality by external means (electric, magnetic, or strain fields), whether chirality could be an independent order parameter, and whether structural chirality could be quantified, etc. Beyond simply summarizing this field of research, this review aims to inspire further research in materials science by addressing future challenges, encouraging the exploration of chirality beyond traditional boundaries, and seeking the development of innovative materials with superior or new properties.

Bousquet, Eric (ORCID:0000000292903463)↗
DOE OSTI2022

Probing the Critical Nucleus Size in the Metal-Insulator Phase Transition of VO 2

In a first-order phase transition, critical nucleus size governs nucleation kinetics, but the direct experimental test of the theory and determination of the critical nucleation size have been achieved only recently in the case of ice formation in supercooled water. The widely known metal-insulator phase transition (MIT) in strongly correlated VO 2 is a first-order electronic phase transition coupled with a solid-solid structural transformation. It is unclear whether classical nucleation theory applies in such a complex case. Here we directly measure the critical nucleus size of the MIT by introducing size-controlled nanoscale nucleation seeds with focused ion irradiation at the surface of a deeply supercooled metal phase of VO 2 . The results compare favorably with classical nucleation theory and are further explained by phase-field modeling. This Letter validates the application of classical nucleation theory as a parametrizable model to describe phase transitions of strongly correlated electron materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2000

The Effect of Solution Thermal History on Chicken Egg White Lysozyme Nucleation

Proteins are highly flexible molecules and often exhibit defined conformational changes in response to changes in the ambient temperature. Chicken egg white lysozyme has been previously shown to undergo an apparent structural change when warmed above the tetragonal/orthorhombic phase transition temperature. This is reflected by a change in the habit of the tetragonal and orthorhombic crystals so formed. In this study we show that possible conformational changes induced by heating are stable and apparently non- reversible by simple cooling. Exposure of protein solutions to temperatures above the phase change transition temperature, before combining with precipitant solution to begin crystallization, reduces final crystal numbers. Protein that is briefly warmed to 37 C, then cooled shows no sign of reversal to the unheated nucleation behavior even after storage for 4 weeks at 4 C. The change in nucleation behavior of tetragonal lysozyme crystals, attributed to a structural shift, occurs faster the greater the exposure to temperature above the equi-solubility point for the two phases. Heating for 2 h at 48 C reduces crystal numbers by 20 fold in comparison to the same solution heated for the same time at 30 C. Thermal treatment of solutions is therefore a possible tool to reduce crystal numbers and increase crystal size. The effects of a protein's previous thermal history are now shown to be a potentially critical factor in subsequent macromolecule crystal nucleation and growth studies.

Burke, Michael W.↗
NASA NTRS2001

The Effect of Solution Thermal History on Chicken Egg White Lysozyme Nucleation

Proteins are highly flexible molecules and often exhibit defined conformational changes in response to changes in the ambient temperature. Chicken egg white lysozyme has been previously shown to undergo an apparent structural change when warmed above the tetragonal/orthorhombic phase transition temperature. This is reflected by a change in the habit of the tetragonal and orthorhombic crystals so formed. In this study, we show that possible conformational changes induced by heating are stable and apparently non-reversible by simple cooling. Exposure of protein solutions to temperatures above the phase change transition temperature, before combining with precipitant solution to begin crystallization, reduces final crystal numbers. Protein that is briefly warmed to 37 C, then cooled shows no sign of reversal to the unheated nucleation behavior even after storage for four weeks at 4 C. The change in nucleation behavior of tetragonal lysozyme crystals, attributed to a structural shift, occurs faster the greater the exposure to temperature above the equi-solubility point for the two phases. Heating for 2 hours at 48 C reduces crystal numbers by 20 fold in comparison to the same solution heated for the same time at 30 C. Thermal treatment of solutions is therefore a possible tool to reduce crystal numbers and increase crystal size. The effects of a protein's previous thermal history are now shown to be a potentially critical factor in subsequent macromolecule crystal nucleation and growth studies.

Burke, Michael W.↗
DOE OSTI2022

Metastable phase of UTe 2 formed under high pressure above 5 GPa

Uranium ditelluride (UTe 2 ) has attracted recent interest due to its unique superconducting properties, which include the potential for a topological odd-parity superconducting state. Recently, ac-calorimetry measurements under pressure indicate a change in the ground state of UTe 2 from superconducting to antiferromagnetic at 1.4 GPa. In this work, we investigate the effect of pressure on the crystal structure of UTe 2 up to 25 GPa at room temperature using x-ray diffraction. We find that UTe 2 , which at ambient conditions has an orthorhombic (Immm) structure, transforms to a body-centered tetragonal (I4/mmm) structure at 5 GPa in a quasihydrostatic neon (Ne) pressure-transmitting medium. In the absence of a pressure-transmitting medium, this transformation occurs between 5 and 8 GPa. The data were fit with a third-order Birch-Murnaghan equation of state resulting in values of B 0 = 46.0 ± 0.6 GPa , B' = 9.3 ± 0.5 (no pressure medium), and B 0 = 42.5 ± 2.0 GPa , B' = 9.3 (fixed) (neon pressure medium) for the Immm phase. For the I4/mmm phase, B 0 = 78.9 ± 0.5 GPa GPa and B' = 4.2 ± 0.1 (no pressure-transmitting medium), and B 0 = 70.0 ± 1.1 GPa and B' = 4.1 ± 0.2 (neon pressure medium). The high-pressure tetragonal phase is retained after decompression to ambient pressure, with approximately 30% remaining after 2 days. We argue that the observed phase transition into a higher-symmetry structure at P ~ 5 GPa (orthorhombic to tetragonal) is accompanied by an increase in the shortest distance between uranium atoms from 3.6 Å (orthorhombic) to 3.9 Å (tetragonal), which suggests localization of the 5ƒ electrons, albeit with a 10.7% decrease in volume.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ethane and methane at high pressures: Structure and stability

We have performed a combined experimental and theoretical study of ethane and methane at high pressures of up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopies and the USPEX ab initio evolutionary structural search algorithm, respectively. For ethane, we have determined the crystallization point, for room temperature, at 2.7 GPa and also the low pressure crystal structure (phase A). This crystal structure is orientationally disordered (plastic phase) and deviates from the known crystal structures for ethane at low temperatures. Moreover, a pressure induced phase transition has been identified, for the first time, at 13.6 GPa to a monoclinic phase B, the structure of which is solved based on good agreement with the experimental results and theoretical predictions. For methane, our x-ray diffraction measurements are in agreement with the previously reported high-pressure structures and equation of state (EOS). Finally, we have determined the EOSs of ethane and methane, which provides a solid basis for the discussion of their relative stability at high pressures.

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

Investigating signatures of phase transitions in neutron-star cores

Neutron stars explore matter at the highest densities in the universe such that their inner cores might undergo a phase transition from hadronic to exotic phases, e.g., quark matter. Such a transition could be associated with nontrivial structures in the density behavior of the speed of sound, such as jumps and sharp peaks. Here, in this work, we employ a physics-agnostic approach to model the density dependence of the speed of sound in neutron stars and study to what extent the existence of nontrivial structures can be inferred from existing astrophysical observations of neutron stars. For this, we exhaustively study different equations of state, including as well those with explicit first-order phase transitions. We obtain a large number of different equation of states which reproduce the same astrophysical observations and obey the same physical constraints, such as mechanical stability and causality. Among them, some have nontrivial structures in the sound speed whereas others do not. We conclude that astrophysical information to date do not require the existence of a phase transition to quark matter in the density range explored in the core of neutron stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Liquid and Glass Phases of an Alkylguanidinium Sulfonate Hydrogen-Bonded Organic Framework

Glassy phases of framework materials feature unique and tunable properties that are advantageous for gas separation membranes, solid electrolytes, and phase-change memory applications. However, the structural and chemical diversity of porous frameworks that can be liquified and quenched into a glass has been limited by thermal decomposition at-or below-the high temperatures required to induce a melting transition. Utilizing a desymmetrization strategy, in this work we report a new guanidinium organosulfonate hydrogen-bonded organic framework (HOF) that melts and vitrifies below 100 °C. In this low-temperature regime, non-covalent interactions between guest molecules and the porous framework become a dominant contributor to the overall stability of the structure, resulting in unusual phase behavior such as guest dependent melting, glass, and recrystallization transitions. Through molecular dynamics simulations and pair distribution function analysis, we show that the local structure of the amorphous liquid and glass phase resembles that of the parent crystalline framework. Access to molten phases of framework materials at moderate temperatures should permit the use of more thermally sensitive functional groups and enhance the structural control and tunability that can be realized in network-forming glasses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Defect-Enabled Phase Programming of Transition Metal Dichalcogenide Monolayers

The ability to tune the local electronic transport properties of group VI transition metal dichalcogenide (TMD) monolayers by strain-induced structural phase transformations (“phase programming”) has stimulated much interest in the potential applications of such layers as ultrathin programmable and dynamically switchable nanoelectronics components. In this manuscript, we propose a new approach toward controlling TMD monolayer phases by employing macroscopic in-plane strains to amplify heterogeneous strains arising from tailored, spatially extended defects within the monolayer. Furthermore, the efficacy of our proposed approach is demonstrated via numerical simulations of emerging domains localized around arrays of holes, grain boundaries, and compositional heterointerfaces. Quantitative relations between the macroscopic strains required, spatial resolution of domain patterns, and defect configurations are developed. In particular, the introduction of arrays of holes is identified as the most feasible phase programming route.

2D materials↗
DOE OSTI2023

Design and Synthesis of Cubic K 3−2 x Ba x SbSe 4 Solid Electrolytes for K–O 2 Batteries

Developing K-ion conducting solid-state electrolytes (SSEs) plays a critical role in the safe implementation of potassium batteries. In this work, a chalcogenide-based potassium ion SSE is reported, K 3 SbSe 4 , which adopts a trigonal structure at room temperature. Single-crystal structural analysis reveals a trigonal-to-cubic phase transition at the low temperature of 50 °C, which is the lowest among similar compounds and thus provides easy access to the cubic phase. The substitution of barium for potassium in K 3 SbSe 4 leads to the creation of potassium vacancies, expansion of lattice parameters, and a transformation from a trigonal phase to a cubic phase. As a result, the maximum conductivity of K 3−2x Ba x SbSe 4 reaches around 0.1 mS cm −1 at 40 °C for K 2.2 Ba 0.4 SbSe 4 , which is over two orders of magnitude higher than that of undoped K 3 SbSe 4 . This novel SSE is successfully employed in a K–O 2 battery operating at room temperature where a polymer-laminated K 2.2 Ba 0.4 SbSe 4 pellet serves as a separator between the oxygen cathode and the potassium metal anode. Effective protection of the K metal anode against corrosion caused by O 2 is demonstrated.

25 ENERGY STORAGE↗
DOE OSTI2021

In Situ X-ray Diffraction of High Density Polyethylene During Dynamic Compression: Polymer Chain Compression and Phase Transformations

Polymers are widely implemented materials often used for safety and security in our daily lives. However, we do not have a thorough understanding of the phase transformations of these materials when exposed to extreme condition, high strain rate, events. To study polymers in these severe environments, we performed plate impact experiments that impart a one-dimensional shock wave, at high pressures and temperatures, to observe the materials response. Generally, velocimetry is the experimental diagnostic used to capture the movement of high velocity interfaces to then calculate the mechanical variables associated with shock compression. However, when a material undergoes a phase transition, such as between two crystalline phases or melting to decomposition during shock compression, velocimetry does not explicitly indicate what structural change occurred. At the Dynamic Compression Sector at the Advanced Photon Source gas gun driven compression has been paired with x-ray diffraction, providing the ability to study both the shock parameters and structural changes concurrently. We explored high density polyethylene (HDPE) both on its reactants Hugoniot (<10.12 GPa) and within its transition region (24.3 GPa) where HDPE is hypothesized to decompose from reactants to products. With x-ray diffraction we observed both polymer chain compression and crystal structure reorientation from orthorhombic to monoclinic above 6 GPa, as well as either a possible phase change or chemical decomposition at 24.3 GPa. With these experiments we were able to determine the crystalline and amorphous Hugoniot loci at pressures below the polymer transition region.

36 MATERIALS SCIENCE↗
DOE OSTI2021

$A$-type antiferromagnetic order and magnetic phase diagram of the trigonal Eu spin-$\frac{7}{2}$ triangular-lattice compound $\mathrm{EuSn_2As_2}$

The trigonal compound EuSn 2 As 2 was recently discovered to host Dirac surface states within the bulk band gap and orders antiferromagnetically below the N´eel temperature T N = 23.5(2) K from neutron-diffraction measurements. Here the magnetic ground state of single-crystal EuSn 2 As 2 and the evolution of its properties versus temperature T and applied magnetic field H are reported. Included are the zero-field single-crystal neutron diffraction measurements versus T, magnetization M(H, T), magnetic susceptibility χ(H, T) = M(H,T)/H, heat capacity C p (H, T), and electrical resistivity ρ(H, T) measurements. The neutron-diffraction and χ(T) measurements both indicate a collinear A-type antiferromagnetic (AFM) structure below T N , where the Eu 2+ spins S = 7/2 in a triangular ab-plane layer (hexagonal unit cell) are aligned ferromagnetically in the ab plane whereas the spins in adjacent Eu planes along the c axis are aligned antiferromagnetically. The χ(H ab , T) and χ(Hc, T) data together indicate a smooth crossover between the collinear AFM alignment and an unknown magnetic structure at H ≈ 0.12 T. Dynamic spin fluctuations up to 60 K are evident in the χ(T), Cp(T) and ρ(H, T) measurements, a temperature that is more than twice T N . The ρ(H, T) is consistent with a low-carrier-density metal with strong magnetic scattering and does not reflect a contribution of the topological state of the material as reported earlier by ARPES measurements. This observation is consistent with previous ones for other topological insulators where the chemical potential is above the Dirac point so that ARPES readily detects the surface states, whereas resistivity measurements do not. Finally, the magnetic phase diagrams for both H ∥ c and H ∥ ab in the H-T plane are constructed from the T N (H), χ(H, T), Cp(H, T), and ρ(H, T) data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Additively manufactured high-entropy alloy mimics the pressure-induced structural transition of iron

We report a pressure-induced structural phase transformation in an additively manufactured (AM) AlCrFe 2 Ni 2 high-entropy alloy. High laser scan-speed processing during AM has been shown to strongly suppress FCC formation, yielding BCC/B2-dominant microstructures. Synchrotron x-ray diffraction reveals a reversible BCC/B2 → HCP transition near ∼13 GPa that mirrors the α-Fe → ɛ-Fe transformation in elemental iron. Notably, this iron-like phase change occurs despite substantial chemical disorder and multi-element site occupancy, demonstrating that the BCC lattice instability leading to close-packed polymorphs can persist in a highly disordered matrix. At ambient pressure, AlCrFe 2 Ni 2 exhibits robust ferromagnetic behavior associated with the BCC/B2 phase. The observation of an α-Fe–like polymorphic pathway in a chemically complex alloy shows that classic cubic-to-close-packed transformation physics is not extinguished by compositional complexity. As a result, AlCrFe 2 Ni 2 emerges as a model system for exploring pressure-driven polymorphism and potential magneto-structural coupling in high-entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Anisotropic Ferromagnetism in CrAu 3 Sb 6

The crystal structure and properties of CrAu 3 Sb 6 are presented, determined by measurements on single crystal and polycrystalline samples and first-principles calculations. The trigonal structure (space group P$\overline{3}$1m) comprises a CdI 2 -like sublattice of AuSb 2 with Cr occupying octahedral holes in a fully ordered triangular array. It can be viewed as a variation of the interesting and well-known families of partially intercalated transition metal dichalcogenides, but with stronger interactions along the stacking direction evidenced by short Cr–Au distances. The compound is metallic and ferromagnetic with a Curie temperature of 164 K. A strong anomalous contribution to the Hall effect is seen in the ferromagnetic state, and quantum oscillations are observed in magnetization at 2 K. Magnetization measurements show that the ordered moments of 1.5 μ B per Cr are oriented along the c-axis with relatively strong magnetocrystalline anisotropy. Electronic structure calculations confirm this uniaxial anisotropy and the important role of spin–orbit coupling in CrAu 3 Sb 6 and reveal strongly favored ferromagnetic ground state consistent with the measured Curie temperature. Through combined experiment and theory, this work provides a detailed picture of the basic properties and behaviors of this uniquely structured, Cr-based, anisotropic ferromagnet.

Crystal structure↗
DOE OSTI2020

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

This project is part of an ongoing and long-term collaboration among Alexandra Navrotsky (who moved recently from UC Davis to Arizona State University), Nancy Ross at Virginia Tech, and Brian Woodfield at Brigham Young University (BYU) on the thermodynamics and lattice dynamics of nanophase and porous materials. Navrotsky emphasizes energetics of formation and guest molecule sorption by ambient and high temperature calorimetry, Woodfield contributes cryogenic heat capacity measurements, and Ross uses inelastic neutron scattering, X-ray and neutron diffraction, and high pressure studies to probe lattice dynamics and phase transitions. Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size.

36 MATERIALS SCIENCE↗