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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Multicaloric Cryocooling Using Heavy Rare-Earth Free La(Fe,Si) 13 -Based Compounds

The transition toward a carbon-neutral society based on renewable energies goes hand in hand with the availability of energy-efficient technologies. Here, magnetocaloric cooling is a very promising refrigeration technology to fulfill this role regarding cryogenic gas liquefaction. However, the current reliance on highly resource critical, heavy rare-earth-based compounds as magnetocaloric material makes global usage unsustainable. Here, we aim to mitigate this limitation through the utilization of a multicaloric cooling concept, which uses the external stimuli of isotropic pressure and magnetic field to tailor and induce magnetostructural phase transitions associated with large caloric effects. In this study, La 0.7 Ce 0.3 Fe 11.6 Si 1.4 is used as a nontoxic, low-cost, low-criticality multiferroic material to explore the potential, challenges, and peculiarities of multicaloric cryocooling, achieving maximum isothermal entropy changes up to −28 J (kg K) −1 in the temperature range from 190 K down to 30 K. Thus, the multicaloric cooling approach offers an additional degree of freedom to tailor the phase transition properties and may lead to energy-efficient and environmentally friendly gas liquefaction based on designed-for-purpose, noncritical multiferroic materials.

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

Synthesis and Polymorph Manipulation of FeSe 2 Monolayers

Polymorph engineering involves the manipulation of material properties through controlled structural modification and is a candidate technique for creating unique two-dimensional transition metal dichalcogenide (TMDC) nanodevices. Despite its promise, polymorph engineering of magnetic TMDC monolayers has not yet been demonstrated. Here we grow FeSe 2 monolayers via molecular beam epitaxy and find that they have great promise for magnetic polymorph engineering. Using scanning tunneling microscopy (STM) and spectroscopy (STS), we find that FeSe 2 monolayers predominantly display a 1T' structural polymorph at 5 K. Application of voltage pulses from an STM tip causes a local, reversible transition from the 1T' phase to the 1T phase. Density functional theory calculations suggest that this single-layer structural phase transition is accompanied by a magnetic transition from an antiferromagnetic to a ferromagnetic configuration. In conclusion, these results open new possibilities for creating functional magnetic devices with TMDC monolayers via polymorph engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Assessment of thermally driven local structural phase changes in 1⁢𝑇′−MoTe 2

The role of layer disorder is important in establishing the topological phases of MoTe 2 . A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic details of the phase transition. An atomistic level study was conducted to investigate the local structure of the 1⁢𝑇′ and 𝑇 𝑑 phases of MoTe 2 by using the pair distribution function (PDF) technique. While the average structure exhibits an SPT and coexistence of phases as a function of temperature, the local structure showed the suppression of SPT. The sample retained its monoclinic structure at all temperatures in short-range order. A sharp PDF peak observed at short distances indicated a strong atom-atom correlation between the Mo and Te atoms within the Mo octahedra. In addition, a large-box modeling of the PDF data indicated a preferential motion of Te atoms towards 𝑐 axis at all temperatures. Structural defects, such as stacking faults, likely result in the coexistence of phases in the average structure and suppress the local SPT of MoTe 2 . These results are stepping stones to understand the long-debated origins of structural, vibrational, and electronic properties of MoTe 2 and similar transition metal dichalcogenides.

2-dimensional systems↗
NASA NTRS1987

On the evolution and activity of cometary nuclei

The thermal evolution of a spherical cometary nucleus, composed initially of very cold amorphous ice and moving in comet Halley's orbit, is simulated numerically for 280 revolutions. It is found that the phase transition from amorphous to crystalline ice constitutes a major internal heat source. The transitions occur in five distinct rounds, with the phase transition front advancing into the nucleus to progressively greater depths. At the time of crystallization, the temperature of the transformed ice rises to 180 K. It is argued that gas tends to accumulate in pockets that eventually explode, forming 'volcanic calderas' and exposing gas-laden amorphous ice which may be a major source of gas and dust jets into the coma. The activity of new comets and, possibly, cometary outbursts and splits may also be explained in terms of explosive gas release following the transition from amorphous to crystalline ice.

Prialnik, Dina↗
DOE OSTI2025

Spectrum of Dirac eigenvalues across QCD chiral transition

Here, we show that the universal scaling properties of the chiral phase transition in quantum chromodynamics (QCD) at the macroscale are encoded in the microscopic energy levels of the quarks in the background of gluon fields, defined as eigenvalues of the Dirac operator. We introduce a novel relation between the cumulants of the chiral condensate, and the correlations among the energy levels of quarks, i.e., the eigenspectra of the massless QCD Dirac operator. This relation elucidates how the fluctuations of the chiral condensate arise from the correlations within the infrared part of the energy spectra of quarks, and naturally leads to a generalization of the Banks-Casher relation for the cumulants of the chiral condensate. Then, through (2+1)-flavor lattice QCD calculations using HISQ action with varying light quark masses around the chiral phase transition temperature, we demonstrate that the correlations among the infrared part of the Dirac eigenvalue spectra exhibit same universal scaling behaviors as expected of the cumulants of the chiral condensate. We find that these universal scaling behaviors extend up to the physical values of the up and down quark masses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2002

Universal Features of the Fluid to Solid Transition for Attractive Colloidal Particles

Attractive colloidal particles can exhibit a fluid to solid phase transition if the magnitude of the attractive interaction is sufficiently large, if the volume fraction is sufficiently high, and if the applied stress is sufficiently small. The nature of this fluid to solid transition is similar for many different colloid systems, and for many different forms of interaction. The jamming phase transition captures the common features of these fluid to solid translations, by unifying the behavior as a function of the particle volume fraction, the energy of interparticle attractions, and the applied stress. This paper describes the applicability of the jamming state diagram, and highlights those regions where the fluid to solid transition is still poorly understood. It also presents new data for gelation of colloidal particles with an attractive depletion interaction, providing more insight into the origin of the fluid to solid transition.

Cipelletti, L.↗
DOE OSTI2025

Hidden domain boundary dynamics toward crystalline perfection

A central paradigm of nonequilibrium physics concerns the dynamics of heterogeneity and disorder, impacting processes ranging from the behavior of glasses to the emergent functionality of active matter. Understanding these complex mesoscopic systems requires probing the microscopic trajectories associated with irreversible processes, the role of fluctuations and entropy growth, and the timescales on which nonequilibrium responses are ultimately maintained. Approaches that illuminate these processes in model systems may enable a more general understanding of other heterogeneous nonequilibrium phenomena, and potentially define ultimate speed and energy cost limits for information processing technologies. Here, we apply ultrafast single-shot X-ray photon correlation spectroscopy to resolve the nonequilibrium, heterogeneous, and irreversible mesoscale dynamics during a light-induced phase transition in a (PbTiO 3 ) 16 /(SrTiO 3 ) 16 superlattice. Such ferroelectric superlattice systems are a useful platform to study phase transitions and topological dynamics due to their high degree of tunability. This provides an approach for capturing the nucleation of the light-induced phase, the formation of transient mesoscale defects at the boundaries of the nuclei, and the eventual annihilation of these defects, even in systems with complex polarization topologies. We identify a nonequilibrium correlation response spanning >10 orders of magnitude in timescales, with multistep behavior similar to the plateaus observed in supercooled liquids and glasses. We further show how the observed time-dependent long-time correlations can be understood in terms of stochastic and non-Markovian dynamics of domain walls, encoded in waiting-time distributions with power-law tails. This work defines possibilities for probing the nonequilibrium and correlated dynamics of disordered and heterogeneous media.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The quality/cosmology tension for a post-inflation QCD axion

Abstract It is difficult to construct a post-inflation QCD axion model that solves the axion quality problem (and hence the Strong CP problem) without introducing a cosmological disaster. In a post-inflation axion model, the axion field value is randomized during the Peccei-Quinn phase transition, and axion domain walls form at the QCD phase transition. We emphasize that the gauge equivalence of all minima of the axion potential (i.e., domain wall number equals one) is insufficient to solve the cosmological domain wall problem. The axion string on which a domain wall ends must exist as an individual object (as opposed to a multi-string state), and it must be produced in the early universe. These conditions are often not satisfied in concrete models. Post-inflation axion models also face a potential problem from fractionally charged relics; solving this problem often leads to low-energy Landau poles for Standard Model gauge couplings, reintroducing the quality problem. We study several examples, finding that models that solve the quality problem face cosmological problems, and vice versa. This is not a no-go theorem; nonetheless, we argue that it is much more difficult than generally appreciated to find a viable post-inflation QCD axion model. Successful examples may have a nonstandard cosmological history (e.g., multiple types of cosmic axion strings of different tensions), undermining the widespread expectation that the post-inflation QCD axion scenario predicts a unique mass for axion dark matter.

Physics↗
DOE OSTI2024

Strain tuning of vestigial three-state Potts nematicity in a correlated antiferromagnet

Electronic nematicity is a state of matter in which rotational symmetry is spontaneously broken and translational symmetry is preserved. In strongly correlated materials, nematicity often emerges from fluctuations of a multicomponent primary order, such as spin or charge density waves, and is termed vestigial nematicity. One widely studied example is Ising nematicity, which arises as a vestigial order of collinear antiferromagnetism in the tetragonal iron pnictide superconductors. Because nematic directors in crystals are restricted by the underlying crystal symmetry, recently identified quantum materials with three-fold rotational symmetry offer a new platform to investigate nematic order with three-state Potts character. Here, in this study, we demonstrate strain control of three-state Potts nematicity as a vestigial order of zigzag antiferromagnetism in FePSe 3 . Optical linear dichroism measurements reveal the nematic state and demonstrate the rotation of the nematic director by uniaxial strain. We show that the nature of the nematic phase transition can also be controlled by strain, inducing a smooth crossover transition between a Potts nematic transition and an Ising nematic flop transition. Elastocaloric measurements demonstrate the signatures of two coupled phase transitions, indicating that the vestigial nematic transition is separated from the antiferromagnetic transition. This establishes FePSe 3 as a system to explore three-state Potts vestigial nematicity.

Hwangbo, Kyle↗
NASA NTRS1996

The heat Capacity of (sup 4)He Under Rotation Near T(wavelength)

The Lambda-transition in liquid helium has become a model for phase transitions. The transition with no counterflow between normal fluid and superfluid is rather well studied and understood in terms of renormalization group theory. Broken gauge symmetry gives rise to a new thermodynamic degree of freedom below the superfluid transition.

transition↗
DOE OSTI2025

Computational investigation of water glasses using machine-learning potentials

The molecular origins of water’s anomalous properties have long been a subject of scientific inquiry. The liquid–liquid phase transition hypothesis, which posits the existence of distinct low-density and high-density liquid states separated by a first-order phase transition terminating at a critical point, has gained increasing experimental and computational support and offers a thermodynamically consistent framework for many of water’s anomalies. However, experimental challenges in avoiding crystallization near the postulated liquid–liquid critical point have focused attention to water’s canonical glassy states: low-density and high-density amorphous ice. Here, we use two Deep Potential machine-learning models, trained on the Strongly Constrained and Appropriately Normed density functional and the highly accurate Many-Body Polarizable potential, to conduct an investigation of water’s glassy phenomenology based on quantum mechanical calculations. Despite not being explicitly trained on amorphous ices, both models accurately capture the structure and transformation of the water glasses, including their interconversion along different thermodynamic paths. Isobaric quenching of liquid water at various pressures generates a continuum of intermediate amorphous ices and density fluctuations increase near the liquid–liquid critical pressure. The glass transition temperatures of the amorphous ices produced at different pressures exhibit two distinct branches, corresponding to low-density and high-density amorphous ice behaviors, consistent with experiment and the liquid–liquid transition hypothesis. Extrapolating transformation pressures from isothermal compressions to experimental compression rates brings our simulations into excellent agreement with data. Our findings demonstrate that machine-learning potentials trained on equilibrium phases can effectively model nonequilibrium glassy behavior and pave the way for studying long-timescale, out-of-equilibrium processes with quantum mechanical accuracy.

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

Spin-flop-like transition as quantum critical point in Cs2⁢RuO4

We report thermodynamic, neutron diffraction, and inelastic neutron scattering measurements on Cs2⁢RuO4, a member of the celebrated family of frustrated magnets Cs2⁢𝑀⁢𝑋4 (𝑀 = Cu, Co, 𝑋 = Br, Cl). Unlike the previously studied members, it is based on 4⁢𝑑 transition metal ions with 𝑆=1. Mapping out the 𝐻−𝑇 magnetic phase diagram reveals an unusual continuous spin-flop-like phase transition associated with a quantum critical point within the antiferromagnetically ordered phase. A quantitative analysis of the complex magnetic excitation spectrum measured in zero field allows us to derive a model magnetic Hamiltonian for this compound. Its main feature is a frustration of magnetic anisotropy on a level that is much higher than in any of the previously studied species. This frustration naturally explains the peculiar phase transition observed.

Nabi, S [Laboratory for Solid State Physics, ETH Z↗
DOE OSTI2025

Constraining Interlayer Slipping in P2-Type Layered Oxides with Oxygen Redox by Constructing Strong Covalent Bonds

Lattice oxygen redox (LOR) in P2-type layered oxides is an effective strategy to break through the limit of energy density of conventional cathodes due to its high redox potential (>4 V vs. Na + /Na) as well as extra capacity. Nevertheless, LOR induced local structure distortion and irreversible phase transitions cause serious electrochemical performance degradation, hindering the practical applications. In this work, we propose that the generation of the OP4 phase can be replaced with the Z phase by introducing Sb element with higher ionic potential and strong covalent bonds within the TMO 6 octahedron. Z phase transition is realized by constraining interlayer slipping between adjacent TM layers compared to OP4, which reduces the strain in the layered structure, lowers the Na+ diffusion energy barrier and creates more efficient Na+ diffusion channels. Consequently, Sb-substituted oxides demonstrates excellent kinetics, rate capability (79 mAh g -1 at 1 A g -1 ) in half cell and a high energy density of 487 Wh kg -1 (on cathode) in full cell.

25 ENERGY STORAGE↗
NASA NTRS1993

Novel infrared vibron absorption of solid hydrogen at megabar pressures

We report new phenomena associated with the infrared-active vibrons in hydrogen at megabar pressures. We find a striking 3 order of magnitude increase in vibron absorbance at the 150 GPa phase transition at 85 K. A discontinuity in the frequency of the infrared vibron is observed which is identical to that measured by Raman spectroscopy at the same temperature. The results indicate there is a significant change in electronic properties at the transition. In addition, the infrared measurements provide evidence for a phase transition at 110 GPa at low temperature.

Hanfland, Michael↗
DOE OSTI2024

MnRhBi 3 : A Cleavable Antiferromagnetic Metal

Cleavable metallic antiferromagnets may be of use for low-dissipation spintronic devices; however, few are currently known. Here, in this study, we present orthorhombic MnRhBi 3 as one such compound and present a thorough study of its physical properties. Exfoliation is demonstrated experimentally, and the cleavage energy and electronic structure are examined by density functional theory calculations. It is concluded that MnRhBi 3 is a van der Waals-layered material that cleaves easily between neighboring Bi layers and that the Bi atoms have lone pairs extending into the van der Waals gaps. A series of four phase transitions are observed below room temperature, and neutron diffraction shows that at least two of the transitions involve the formation of antiferromagnetic order. Anomalous thermal expansion points to a crystallographic phase transition and/or strong magnetoelastic coupling. This work reveals a complex phase evolution in MnRhBi 3 and establishes this cleavable antiferromagnetic metal as an interesting material for studying the interplay of structure, magnetism, and transport in the bulk and ultrathin limits, as well as the role of lone pair electrons in interface chemistry and proximity effects in van der Waals heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2026

MnRhBi3: A Cleavable Antiferromagnetic Metal

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (Chem. Mater. 2024, 36, 11306-11316). The calculations characterize MnRhBi3, an orthorhombic (Cmmm) van der Waals-layered intermetallic compound that cleaves easily between neighboring Bi layers. The dataset is organized into three calculation types: (i) Bulk: Structural relaxations of the periodic MnRhBi3 crystal in antiferromagnetic (AFM) and ferromagnetic (FM) configurations, using the vdW-DF-optB86b functional. These provide the equilibrium lattice constants, magnetic energy differences (AFM is 0.5 meV/f.u. lower than FM), and magnetic moments (4.4 µB/Mn, 0.17 µB/Rh, 0.18 µB/Bi) reported in Table 1 of the main text. (ii) Slab: Same magnetic configurations computed with an 18 Ang vacuum layer introduced between Bi layers, used to calculate the cleavage energy Ec = 0.56 J/m2 (AFM) and 0.57 J/m2 (FM), establishing MnRhBi3 as a van der Waals-layered material comparable to graphite, MoS2, and CrI3. (iii) ELF: Single-point calculation on the relaxed bulk AFM geometry with LELF=.TRUE., producing the ELFCAR file used to generate electron localization function isosurfaces and contour maps (Fig. 2, main text) showing Bi lone pairs directed into the van der Waals gaps. All folders contain CONTCAR, INCAR, KPOINTS, OUTCAR, and POSCAR. The ELF/ folder additionally contains ELFCAR. Calculations were performed using VASP 6.3.2 with PBE + vdW-DF-optB86b, PAW potentials, and an energy cutoff of 800 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Covariant formulation of spinodal decomposition in rapidly expanding quark gluon plasma

Quantum chromodynamics (QCD) is expected to have a first order phase transition between the confined hadron gas and the deconfined quark gluon plasma at high baryon densities. This will result in phase boundary effects in the metastable and unstable regions. It is important to include these effects in phenomenological models of heavy ion collisions to identify experimental signatures of a phase transition. This requires building intuition on phase separation in rapidly expanding fluids. In this work we present the covariant equations of relativistic hydrodynamics with a phase boundary, provide prescriptions to extend the equation of state to metastable and unstable regions, and show the effects of spinodal separation in a Bjorken flow. Published by the American Physical Society 2024

Kapusta, Joseph I. (ORCID:0000000259429835)↗