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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A limit to strong shock behavior in the dynamic response of matter at pressure

Solids under high pressures experience a series of regimes, where their microstructure adapts to the applied compression and these key transitions are discussed in this paper. As strain increases, new forces emerge at extreme pressures. A previous study introduced the concept of the weak shock limit (WSL), at which the ambient theoretical shear strength is overcome. Above the WSL, further deformation under strong shock conditions results in electrons occupying higher energy levels as strain increases. As pressure rises further, shock melting occurs in the material and at around three times this melting pressure, the strong shock limit is reached where the driving physics under pressure switches, with electrons forced into higher energy states. This leads to significant reduction in their compressibility due to changes in electronic structure and developing electron degeneracy pressures. A derivation for conditions at this state is presented, which indicates that a dependence of the threshold pressure on the free electron number density defines the limit observed. This correlation suggests that ambient material moduli govern material compression up to nearly 50% strain. These observations show that models should account for different behaviors as dominant physics changes in each regime accessed as shock pressure increases.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystal growth and magnetic structure of ternary silicide Eu Pd 3 Si 2

The hexagonal CaCu 5 –type structure (P6/mmm) is the prototype for more than 100 ternary borides, gallides, and silicides, with general stoichiometry of RTM 3 X 2 (R=lanthanide/alkaline earth; TM=transition metal; X=B, Ga, Si, Ge). Here we report the synthesis, crystal structure, and bulk magnetic properties of polycrystalline and single crystal samples of EuPd 3 Si 2 and its nonmagnetic analog SrPd 3 Si 2 . Both compounds crystallize in the orthorhombic space group symmetry Imma (no. 74, Z = 2, oI12) displaying pseudohexagonal symmetry. Ferromagnetic (FM) order of Eu 2+ at T C1 =78K and a spin-reorientation transition at T C2 =5K appear as distinctive features in bulk magnetization, specific heat, and resistivity/resistance measurements. Neutron powder diffraction measurements on EuPd 3 Si 2 confirm FM order of the Eu 2+ spins below T C1 , with the spins aligned along the a axis below T C2 . Electronic band structure calculations corroborate the crystal structure and the FM state for EuPd 3 Si 2 , with a Pd d–band polarization in the same direction as the Eu 4f polarization, enhancing the observed spin moment.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polymorphism and phase transitions in Na 2 U 2 O 7 from density functional perturbation theory

Polymorphism and phase transitions in sodium diuranate, Na 2 U 2 O 7 , are investigated with density functional perturbation theory (DFPT). Thermal properties of crystalline α-, β- and γ-Na 2 U 2 O 7 polymorphs are predicted from DFPT phonon calculations, i.e., the first time for the high-temperature γ-Na 2 U 2 O 7 phase (R$\bar{3}$ with combining macron]m symmetry). The standard molar isochoric heat capacities predicted within the quasi-harmonic approximation are C p (298.15K)= 219.4 and 220.9 J K -1 mol -1 mfor P21/a α-Na 2 U 2 O 7 and C2/m β-Na 2 U 2 O 7 , respectively. Gibbs free energy calculations reveal that α-Na 2 U 2 O 7 (P2 1 /a) and β-Na 2 U 2 O 7 (C2/m) are almost energetically degenerate at low temperature, with β-Na 2 U 2 O 7 becoming slightly more stable than α-Na 2 U 2 O 7 as temperature increases. Here these findings are consistent with XRD data showing a mixture of α and β phases after cooling of γ-Na 2 U 2 O 7 to room temperature and the observation of a sluggish α → β phase transition above ca. 600 K. A recently observed α-Na 2 U 2 O 7 structure with P21 symmetry is also shown to be metastable at low temperature. Based on Gibbs free energy, no direct β → γ solid-solid phase transition is predicted at high temperature, although some experiments reported the existence of such phase transition around 1348 K. This, along with recent experiments, suggests the occurrence of a multi-step process consisting of initial β-phase decomposition, followed by recrystallization into γ-phase as temperature increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Crystallization of Hard Sphere Colloids in Microgravity: Results of the Colloidal Disorder-Order Transition, CDOT on USML-2

Classical hard spheres have long served as a paradigm for our understanding of the structure of liquids, crystals, and glasses and the transitions between these phases. Ground-based experiments have demonstrated that suspensions of uniform polymer colloids are near-ideal physical realizations of hard spheres. However, gravity appears to play a significant and unexpected role in the formation and structure of these colloidal crystals. In the microgravity environment of the Space Shuttle, crystals grow purely via random stacking of hexagonal close-packed planes, lacking any of the face-centered cubic (FCC) component evident in crystals grown in 1 g beyond melting and allowed some time to settle. Gravity also masks 33-539 the natural growth instabilities of the hard sphere crystals which exhibit striking dendritic arms when grown in microgravity. Finally, high volume fraction "glass" samples which fail to crystallize after more than a year in 1 g begin nucleation after several days and fully crystallize in less than 2 weeks on the Space Shuttle.

Zhu, Ji-Xiang↗
DOE OSTI2025

High-performance permanent-magnet materials based on CeFe 12

We perform first-principles calculations on the Mo/Zr-alloyed ThMn 12 -structure prototype CeFe 12 to explore its electronic and magnetic properties and potential for permanent magnet applications. A recent experiment has shown that the Mo/Zr-alloyed CeFe 12 phase with the symmetry 𝐼⁢4/𝑚⁢𝑚⁢𝑚 can be stabilized in bulk. It encourages an investigation into the intrinsic magnetic characteristics of the base structure CeFe 12 and the effect of transition metal alloying in it. Our calculations reveal that the base structure prototype CeFe 12 in its tetragonal phase exhibits uniaxial magnetic anisotropy with a magnetic anisotropy energy (𝐾 1 ) ∼ 1 MJ/m −3 and a substantial magnetic moment of ∼ 1.8T, showing its promise as a permanent magnet. The introduction of the stabilizing transition metals Zr, Mo, and W reduces these values but still keeps the materials very promising. Notably, when 50% of Ce is substituted by Sm in Mo-alloyed CeFe 12 , the 𝐾 1 is significantly enhanced, accompanied by a fairly decent magnetic moment of ∼ 1.2T. These findings establish this alloy as a strong candidate for high-performance permanent magnet applications. In conclusion, this study emphasizes the importance of strategic element substitution and site selection in transition metal-alloyed CeFe 12 to achieve both structural stability and remarkable magnetic properties.

Density of states↗
DOE OSTI2023

Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy

Metal centers in transition metal–ligand complexes occur in a variety of oxidation states causing their redox activity and therefore making them relevant for applications in physics and chemistry. The electronic state of these complexes can be studied by X-ray absorption spectroscopy, which is, however, due to the complex spectral signature not always straightforward. Here, we study the electronic structure of gas-phase cationic manganese acetylacetonate complexes Mn(acac) 1–3 + using X-ray absorption spectroscopy at the metal center and ligand constituents. The spectra are well reproduced by multiconfigurational wave function theory, time-dependent density functional theory as well as parameterized crystal field and charge transfer multiplet simulations. This enables us to get detailed insights into the electronic structure of ground-state Mn(acac) 1–3 + and extract empirical parameters such as crystal field strength and exchange coupling from X-ray excitation at both the metal and ligand sites. By comparison to X-ray absorption spectra of neutral, solvated Mn(acac) 2,3 complexes, we also show that the effect of coordination on the L 3 excitation energy, routinely used to identify oxidation states, can contribute about 40–50% to the observed shift, which for the current study is 1.9 eV per oxidation state.

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

Enhancing Properties with Distortion: A Comparative Study of Two Iron Phosphide Fe 2 P Polymorphs

Iron phosphide (Fe 2 P) crystallizes in its own hexagonal crystal structure type (h-Fe 2 P). As found in meteorites, orthorhombic polymorph (o-Fe 2 P) was originally reported as a high-temperature and high-pressure phase. Recently, o-Fe 2 P was described as being stable at ambient pressure, yet no synthetic methods were developed for single-crystal growth or single-phase bulk powder synthesis. Here, we report a successful method for growing o-Fe 2 P single crystals and synthesizing phase-pure polycrystalline samples using tin-flux. In situ powder X-ray diffraction studies showed that the phase transition from o-Fe 2 P to h-Fe 2 P occurs at about 873 K, and below that temperature, the formation of the o-Fe 2 P phase is favored thermodynamically rather than kinetically. Systematic comparison of transport, magnetic, and electrocatalytic properties of both h-Fe 2 P and o-Fe 2 P phases showed a substantial impact of the crystal structure on properties. The orthorhombic structural distortion resulted in considerable changes in magnetic properties, with the o-Fe 2 P phase exhibiting a 60% lower Fe magnetic moment and a substantially higher ferromagnetic Curie temperature than h-Fe 2 P. Further, electrochemical measurements toward the hydrogen evolution reaction in acidic media showed that the o-Fe 2 P phase requires an 80 mV lower overpotential than the h-Fe 2 P phase to generate a current density of -10 mA/cm 2 , and their electronic structures suggest that the higher density of states at the Fermi energy is the origin of superior catalytic activity in o-Fe 2 P.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Borderline first-order magnetic phase transition in AlFe 2 B 2

The thermal evolution of lattice parameters coupled with heat capacity data provide insight into tailorable magnetism-structure attributes in the orthorhombic compound AlFe 2 B 2 that was synthesized with and without small additions of gallium. Temperature-dependent X-ray powder diffraction experiments conducted through the magnetic phase transition reveal that the a- and b-parameters of both samples increase with increasing temperature while the c-parameter decreases. While a weak volumetric thermal expansion is noted over a range of temperatures well below and above the magnetic phase transition, anomalous behavior was observed within the phase transition region itself to reveal a magnetostructural phase transition with borderline first-order character in the Ga-modified sample but of more second-order character in the Ga-free sample. It is established that the nearest-neighbor Fe-Fe interatomic distance within the (ab)-plane plays a dominant role in influencing the magneto-functional response of these compounds. The magnetocaloric properties are discussed in the context of temperature-induced changes of the interatomic bonding that are influenced by the hypothesized presence of iron antisite defects in the AlFe 2 B 2 lattice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Nucleation and Growth of Blue Phase 3D Cubic Structure Under Continuously Changing Curved Boundary Conditions

The blue phase of liquid crystals (BPLCs) with a cubic lattice of disclination lines and 3D nanostructure enables the modulation of photonic bandgap thus casting them in the category of photonic crystals. Its unique nature promises applications in display technologies, electro‐optics, and sensors. To integrate these ordered materials into wearable devices a fundamental understanding of curvature, and spatial confinement is necessary. Although continuous confinement in flat geometries have been studied, confining curvature has shown to induce strong destabilization effects on the cubic structure and formation of topological defects, thereby deteriorating their optical performance. Moreover, limitations in controlling the curvature of droplets further hinder studies of nucleation and growth of BPLCs. Here, to address these challenges, micro‐scale patterned surfaces of concentric cylinders are exploited to systematically control curvatures. The impact of curvature on the confined BPLCs is revealed in terms of phase transition temperature, nucleation and growth, morphology, as well as phase transformation. This research offers valuable insights into the stability, and structural characteristics of BPLCs in adaptive photonic devices, paving the way for future advancements in flexible displays, sensors, and other technologies leveraging liquid crystal (LC) materials.

3D Cubic Structure↗
DOE OSTI2021

Antiferromagnetic character of the quantum phase transition in the Hubbard model on the honeycomb lattice

In this work we provide a unified, comprehensive treatment of all operators that contribute to the antiferromagnetic, ferromagnetic, and charge-density-wave structure factors and order parameters of the hexagonal Hubbard Model. We use the Hybrid Monte Carlo algorithm to perform a systematic, carefully controlled analysis in the temporal Trotter error and of the thermodynamic limit. We expect our findings to improve the consistency of Monte Carlo determinations of critical exponents. We perform a data collapse analysis and determine the critical exponent β = 0.898 (37) for the semimetal-Mott insulator transition in the hexagonal Hubbard Model. Our methods are applicable to a wide range of lattice theories of strongly correlated electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Competing Interactions between Mesoscale Length-Scales, Order-Disorder, and Martensitic Transformation in Ferromagnetic Shape Memory Alloys

In the present study, the effects of composition and heat treatments and the resulting microstructural changes on the martensitic transformation and ferromagnetic transition have been investigated in NiCoMnIn metamagnetic shape memory alloys. In this shape memory alloy system, it is observed that upon heat treatments at a wide temperature range, the onset temperature of the martensitic transformation follows a non-monotonic behavior with respect to heat treatment time, and the nature of the non-monotonic behavior is also a function of composition. This behavior cannot be attributed to well-known factors such as precipitation, change in local composition due to the precipitation and/or global degree of order. In this work, a systematic investigation through synthesis, thermal processing and characterization via thermo-physical measurements, transmission electron microscopy and in-situ synchrotron x-ray diffraction experiments has been used to correlate the non-monotonic dependence of the martensitic transformation and ferromagnetic transition temperatures to the evolution of L2 1 domains arising from a order/disorder phase transition. A thermodynamic model for the magneto-structural transition is combined with classical nucleation theory to further ascertain the role of microstructural length-scales on the onset of the martensitic transformation. This work thus provides understanding of the thermodynamic and kinetic factors that can be controlled to tune the coupled magneto-structural transformations in NiCoMnIn metamagnetic shape memory alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Noncentrosymmetric Polymorph of LuRuGe

In this work, we report a new polymorph of LuRuGe, obtained in indium flux. This phase exhibits the noncentrosymmetric ZrNiAl-type structure with the space group $Ρ\bar 62m$ as determined by single-crystal X-ray diffraction. This polymorph can convert into another centrosymmetric polymorph (TiNiSi-type structure, space group Pnma ) at high temperatures. In this work, we performed electrical transport, magnetization, and specific heat measurements on this new phase. It shows metallic behavior with a Hall sign change from negative at 2 K to positive at 125 K. LuRuGe exhibits Pauli paramagnetism as the ground state with no local magnetic moments from either the Ru or Lu site. The Debye temperature Θ = 348 K and electronic coefficient γ e = 3.6 mJ K –2 mol –1 are extracted from the low-temperature specific heat data in LuRuGe. We also carried out first-principles density functional theory calculations to map out the electronic band structure and density of states. There are several electronic bands crossing the Fermi level, supporting a multiband scenario consistent with the Hall sign change. The density of states around the Fermi level is mainly from Ru 4d and Ge 4p electrons, indicating a strong hybridization between those atomic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

High Pressure X-ray Diffraction and Equation of State of Hydrazine

Synchrotron X-ray diffraction has been used to investigate the structure and equation of state (EOS) of hydrazine (N 2 H 4 ) up to 54.3 GPa at 298 K. The diffraction patterns could be fit to a monoclinic unit-cell structure and put strong constraints on previously reported phase transitions documented by vibrational spectroscopy over this pressure range. Pressure–volume ( P–V ) data were fit using a Vinet EOS, yielding parameters: V 0 = 45.2 Å 3 /molecule (fixed), K 0 = 11.8(7) GPa, and K 0 ′ = 6.5(2). Previously measured high-pressure vibrational frequency shifts were used to estimate the vibrational free energy and model P–V–T isotherms from 0 to 1200 K. The results of the P–V–T isotherms are compared to existing shock Hugoniot data on hydrazine and 298 K isotherms for assemblages of possible decomposition products. This comparison suggests dissociation at high density under shock loading. Good correspondence was found between the static lattice EOS as calculated by the model and the previously reported EOS as calculated by density functional theory. Finally, these results resolve existing uncertainties about the EOS and crystal symmetry of hydrazine at high pressure and provide valuable baseline information on this important energetic material.

diffraction↗
DOE OSTI2024

Using Satellite and ARM Observations to Evaluate Cold Air Outbreak Cloud Transitions in E3SM Global Storm‐Resolving Simulations

Abstract This study examines marine boundary layer cloud regime transition during a cold air outbreak (CAO) over the Norwegian Sea, simulated by a global storm‐resolving model (GSRM) known as the Simple Cloud‐Resolving Energy Exascale Earth System Model Atmosphere Model (SCREAM). By selecting observational references based on a combination of large‐scale conditions rather than strict time‐matched comparisons, this study finds that SCREAM qualitatively captures the CAO cloud transition, including boundary layer growth, cloud mesoscale structure, and phase partitioning. SCREAM also accurately locates the greatest ice and liquid in the mesoscale updrafts, however, underestimates supercooled liquid water in cumulus clouds. The model evaluation approach adopted by this study takes advantages of the existing computational‐expensive global simulations of GSRM and the available observations to understand model performance and can be applied to assessments of other cloud regimes in different regions. Such practice provides valuable guidance on the future effort to correct and improve biased model behaviors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Berry curvature memory through electrically driven stacking transitions

In two-dimensional layered quantum materials, the interlayer stacking order determines both crystalline symmetry and quantum electronic properties such as Berry curvature, topology and electron correlation. Electrical stimuli can strongly influence quasi-particle interactions and the free energy landscape, thus making it possible to access hidden stacking orders with novel quantum properties and enabling dynamic engineering of these attributes. In this paper, we demonstrate electrically driven stacking transitions and a new type of nonvolatile memory based on Berry curvature in few-layer WTe 2 . The interplay of out-of-plane electric fields and electrostatic doping controls in-plane interlayer sliding and creates multiple polar and centrosymmetric stacking orders. In-situ nonlinear Hall transport reveals such stacking rearrangements result in a layer-parity-selective Berry curvature memory in momentum space, where the sign reversal of the Berry curvature only occurs in odd layer crystals. Our findings open an avenue towards exploring coupling between topology, electron correlations, and ferroelectricity in hidden stacking orders and demonstrate a new low energy cost, electrically-controlled topological memory in the atomically thin limit.

36 MATERIALS SCIENCE↗