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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dynamic short-range correlation in photoinduced disorder phase transitions

Ultrafast photoexcitation can induce a nonequilibrium dynamic with electron-lattice interaction, offering an effective way to study photoinduced phase transitions (PIPTs) in solids. The issue that atomic displacements after photoexcitation belong to a coherent change or disordered process has become controversial in the PIPT community. Using real-time, time-dependent density functional theory (rt-TDDFT) simulations, we were able to obtained both the coherent and the disordered PIPTs (dimer dissociation) in IrTe 2 with different electronic occupations. More importantly, we found that in the disordered phase transition there exists a local correlation between different dimers regarding their dissociation status. We define these Ir-Ir dimers directly connected by Te atoms, including intralayer and vertically across the layers, as a group (group I). Other Ir-Ir dimers separated by five Ir atoms from Ir-Ir dimers in group I are divided into another group (group II). The dimers in the same group will dissociate in a correlated fashion; they either all dissociate or all do not dissociate. On the other hand, the dimers in neighboring groups will have an anticorrelation: If the dimers in one group dissociate, the dimers in the neighboring group tend not to be dissociated, and vice versa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Understanding the Re-entrant Phase Transition in a Non-magnetic Scheelite

We report the stereochemical activity of lone pair electrons plays a central role in determining the structural and electronic properties of both chemically simple materials such as H 2 O, as well as more complex condensed phases such as photocatalysts or thermoelectrics. TlReO 4 is a rare example of a non-magnetic material exhibiting a re-entrant phase transition and emphanitic behavior in the long-range structure. Here, we describe the role of the Tl + 6s 2 lone pair electrons in these unusual phase transitions and illustrate its tunability by chemical doping, which has broad implications for functional materials containing lone pair bearing cations. First-principles density functional calculations clearly show the contribution of the Tl + 6s 2 in the valence band region. Local structure analysis, via neutron total scattering, revealed that changes in the long-range structure of TlReO 4 occur due to changes in the correlation length of the Tl + lone pairs. This has a significant effect on the anion interactions, with long-range ordered lone pairs creating a more densely packed structure. This resulted in a trade-off between anionic repulsions and lone pair correlations that lead to symmetry lowering upon heating in the long-range structure, whereby lattice expansion was necessary for the Tl + lone pairs to become highly correlated. Similarly, introducing lattice expansion through chemical pressure allowed long-range lone pair correlations to occur over a wider temperature range, demonstrating a method for tuning the energy landscape of lone pair containing functional materials.

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

Dual phase patterning during a congruent grain boundary phase transition in elemental copper

The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale patterning of a grain boundary by two alternating grain boundary phases with distinct atomic structures in elemental copper by atomic resolution imaging. The same grain boundary phases are found by computational grain boundary structure search indicating a first-order transformation. Finite temperature atomistic simulations reveal a congruent, diffusionless transition between these phases under ambient pressure. The patterning of the grain boundary at room temperature is dominated by the grain boundary phase junctions separating the phase segments. Our analysis suggests that the reduced mobility of the phase junctions at low temperatures kinetically limits the transformation, but repulsive elastic interactions between them and disconnections could additionally stabilize the pattern formation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate

Far-from-equilibrium phase transition dynamics is one of the grand challenges in modern materials science. A theoretical landmark is the Kibble–Zurek (KZ) scaling to describe the relationship between the temperature quenching rate and the resulting defect density in the vicinity of symmetry-breaking phase transformations. Despite the confirmation of the KZ scaling in ferroic perovskite materials and macroscopic simulations, its atomistic mechanisms remain elusive. Here, we demonstrate the KZ scaling using all-atom molecular dynamics simulations for a prototypical ferroelectric perovskite, barium titanate, with the scaling exponent corresponding to the theoretical prediction for rapid quenching. Simulated diffuse neutron scattering data are presented to guide future experiments.

Physics↗
DOE OSTI2024

Tuning the spin dynamics and magnetic phase transitions of the Cantor alloy via composition and sample processing protocols: A muon spin relaxation study

CrMnFeCoNi, also called the Cantor alloy, is a well-known high-entropy alloy whose magnetic properties have recently become a focus of attention. Here, we present a detailed muon spin relaxation study of the influence of chemical composition and sample processing protocols on the magnetic phase transitions and spin dynamics of several different Cantor alloy samples. Specific samples studied include a pristine equiatomic sample, samples with deficient and excess Mn content, and equiatomic samples magnetized in a field of 9 T or plastically deformed in pressures up to 0.5 GPa. The results confirm the sensitive dependence of the transition temperature on composition and demonstrate that post-synthesis pressure treatments cause the transition to become significantly less homogeneous throughout the sample volume. In addition, we observe critical spin dynamics in the vicinity of the transition in all samples, reminiscent of canonical spin glasses and magnetic materials with ideal continuous phase transitions. Application of an external magnetic field suppresses the critical dynamics in the Mn-deficient sample, while the equiatomic and Mn-rich samples show more robust critical dynamics. The spin-flip thermal activation energy in the paramagnetic phase increases with Mn content, ranging from 3.1⁢(3) × 10 -21 J for 0% Mn to 1.2⁢(2) × 10 -20 J for 30% Mn content. These results shed light on critical magnetic behavior in environments of extreme chemical disorder and demonstrate the tunability of spin dynamics in the Cantor alloy via chemical composition and sample processing.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Phase Transitions in Planning Problems: Design and Analysis of Parameterized Families of Hard Planning Problems

There are two common ways to evaluate algorithms: performance on benchmark problems derived from real applications and analysis of performance on parametrized families of problems. The two approaches complement each other, each having its advantages and disadvantages. The planning community has concentrated on the first approach, with few ways of generating parametrized families of hard problems known prior to this work. Our group's main interest is in comparing approaches to solving planning problems using a novel type of computational device - a quantum annealer - to existing state-of-the-art planning algorithms. Because only small-scale quantum annealers are available, we must compare on small problem sizes. Small problems are primarily useful for comparison only if they are instances of parametrized families of problems for which scaling analysis can be done. In this technical report, we discuss our approach to the generation of hard planning problems from classes of well-studied NP-complete problems that map naturally to planning problems or to aspects of planning problems that many practical planning problems share. These problem classes exhibit a phase transition between easy-to-solve and easy-to-show-unsolvable planning problems. The parametrized families of hard planning problems lie at the phase transition. The exponential scaling of hardness with problem size is apparent in these families even at very small problem sizes, thus enabling us to characterize even very small problems as hard. The families we developed will prove generally useful to the planning community in analyzing the performance of planning algorithms, providing a complementary approach to existing evaluation methods. We illustrate the hardness of these problems and their scaling with results on four state-of-the-art planners, observing significant differences between these planners on these problem families. Finally, we describe two general, and quite different, mappings of planning problems to QUBOs, the form of input required for a quantum annealing machine such as the D-Wave II.

Problems↗
DOE OSTI2024

Curvature of the chiral phase transition line from the magnetic equation of state of ( 2 + 1 )-flavor QCD

We analyze the dependence of the chiral phase transition temperature on baryon number and strangeness chemical potentials by calculating the leading order curvature coefficients in the light and strange quark flavor basis as well as in the conserved charge ( B , S ) basis. Making use of scaling properties of the magnetic equation of state (MEoS) and including diagonal as well as off-diagonal contributions in the expansion of the energylike scaling variable that enters the parametrization of the MEoS, allows to explore the variation of T c ( μ B , μ S ) = T c ( 1 − ( κ 2 B μ ^ B 2 + κ 2 S μ ^ S 2 + 2 κ 11 B S μ ^ B μ ^ S ) ) along different lines in the ( μ B , μ S ) plane. On lattices with fixed cutoff in units of temperature, a T = 1 / 8 , we find κ 2 B = 0.015 ( 1 ) , κ 2 S = 0.0124 ( 5 ) and κ 11 B S = − 0.0050 ( 7 ) . We show that the chemical potential dependence along the line of vanishing strangeness chemical potential is about 10% larger than along the strangeness neutral line. The latter differs only by about 3% from the curvature on a line of vanishing strange quark chemical potential, μ s = 0 . We also show that close to the chiral limit the strange quark mass contributes like an energylike variable in scaling relations for pseudocritical temperatures. The chiral phase transition temperature decreases with decreasing strange quark mass, T c ( m s ) = T c ( m s phy ) ( 1 − 0.097 ( 2 ) ( m s − m s phys ) / m s phy + O ( ( Δ m s ) 2 ) . Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Phase-transition-induced thermal hysteresis in Type-II weyl semimetals M o T e 2 and M o 1 − x W x T e 2

The resistivity versus temperature measurement is commonly used for identifying temperature-induced phase-change and the resulting hysteresis loop. However, while the resistance is influenced by both the density of states and the carrier lifetimes, the Seebeck coefficient is influenced predominantly by the density of states, and hence is a better probe of the phase of the material. Here, 1T'-T d temperature-induced phase transition in MoTe 2 is studied using temperature-dependent X-ray diffraction, resistivity, and Seebeck coefficient measurements. A more distinct hysteresis is observed when measuring the Seebeck coefficient which is consistent with direct measurements of the crystallographic angle using the temperature-dependent X-ray diffraction. The Seebeck and electrical resistivity measurements indicate a competing contribution of the electrons and holes. The contribution of electron pockets becomes more dominant when molybdenum atoms are replaced by tungsten. In MoTe 2 , a topologically induced enhancement of the Nernst coefficient is observed at low temperatures and a relatively large phase-transition induced Thomson coefficient of 111 μV∙K -1 is measured at 254 K.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phase transitions in HfO2 probed by first-principles computations

Ever since ferroelectricity was discovered in HfO2, the question of its origin remains controversial. Here, we probe this question using a combination of Landau theory of phase transitions and first-principles computations. In such an approach, the energy landscape associated with the phase transition between cubic and different experimentally demonstrated phases of HfO2 (tetragonal, monoclinic, orthorhombic Pbca, orthorhombic Pnma, and orthorhombic Pca21) is explored using density functional theory calculations. Computations revealed that stabilization of all but orthorhombic Pbca phase is driven by a single unstable zone-boundary antipolar mode X2−. When coupled with zone-center modes (Γ1+ and Γ3+), it stabilizes the tetragonal phase. Coupling with four additional modes (Γ5+, X3−, X5−, X5+) results in the monoclinic phase, which is the ground state of the material. If, however, Γ5+ mode is replaced with Γ4− mode, orthorhombic polar phase Pca21 is stabilized. The application of this framework to examine the effect of electric field on the ferroelectric phase of hafnia reveals that the field of 5 MV/cm is capable of stabilizing ferroelectric phase over the monoclinic one at 0 K.

Physics↗
DOE OSTI2025

Phase transition in two-dimensional monolayer (1L)-molybdenum disulfide induced by atomic S-basal plane gliding via synchrotron X-ray monochromatic beam radiation for superior electronic performance

Here, in this work, we report a novel approach to reduce the channel resistance by inducing a phase transition behavior from 2H to 1T in a monolayer MoS 2 (1L-MoS 2 ) by a synchrotron X-ray monochromatic beam (mono-beam) radiation. The effects of the biphase structure by the mono-beam on the 1L-MoS2 film were investigated using Raman spectra, photoluminescence (PL) spectra, scanning tunneling microscopy, and scanning tunneling spectroscopy, respectively. Through material characterization, we identified that the lateral sliding of S-vacancies along the S-plane in the 1L-MoS 2 is the key reason for the origin of unidirectional phase transition. The precise phase engineering triggered by the mono-beam radiation process allows the realization of field-effect transistors (FET) with 2X improvement in mobility toward a high on/off ratio (~10 8 ) and a near-ideal subthreshold swing of ~88 mV per decade. The validity of the phase engineering could be further extended for its application as a memory device, exhibiting a gate tunable conduction modulation behavior and a high resistance ratio of ~10 2 at a gate bias of 5 V with endurance of ~100 cycles. Furthermore, an artificial neural network using the synaptic weight update with accuracy of ~93 % was achieved.

36 MATERIALS SCIENCE↗
DOE OSTI2024

New horizons in the holographic conformal phase transition

Abstract We describe 5D dynamical cosmological solutions of the stabilized holographic dilaton and their role in completion of the conformal phase transition. This analysis corresponds, via the AdS/CFT dictionary, to a study of out-of-equilibrium dynamics where trajectories of the dilaton do not depend solely on thermodynamic quantities in the early universe, but have sensitivity also to initial conditions. Unlike the well-studied thermal transition, which requires quantum tunneling of an infrared brane through the surface of an AdS-Schwarzschild horizon, our approach instead invokes an early epoch in which the cosmology is fully 5-dimensional, with highly relativistic brane motion and with Rindler horizons obscuring the infrared brane at early times. In this context, we demonstrate the existence of a large class of natural initial conditions that seed trajectories where the brane simply passes through the Rindler horizon and into the basin of attraction of the stabilized dilaton potential. This corresponds to successful completion of the phase transition without sacrificing perturbativity of the 5D theory.

Physics↗
DOE OSTI2020

The Role of Secondary Particle Structures in Surface Phase Transitions of Ni-Rich Cathodes

Nanometer-thick reconstruction layers on layered cathode surfaces have been widely observed on both pristine and cycled materials. However, the mechanisms of reconstruction and the role that these structures play in electrochemical performance are not fully understood. From a crystallographic perspective, such surface reconstruction layers result from cation site-mixing between Li and transition-metal ions, but it remains far from clear as to what the critical factors are that control such cation mixing for various cathode chemistries. In this paper, we report observations on surface transformations during cycling of a Ni-rich cathode-oxide that are governed by direct contact with the liquid electrolyte. Specifically, within a secondary particle, the three-dimensional hierarchical aggregate of primary particles leads to the formation of grain boundaries of different characteristics, including open grain boundaries that allow the permeation of liquid electrolyte, and closed grain boundaries that exclude liquid electrolyte penetration. Upon battery cycling, surfaces in direct contact with the liquid electrolyte showed a surface reconstruction layer while the surfaces that did not have contact with the electrolyte showed no such reconstructions. In addition, the critical role of oxygen in reconstruction of grain boundaries is demonstrated, and the unexpected oxygen depletion at twin boundaries result in severe phase transitions. The present work provides further insights into phase transitions at solid-solid and solid-liquid interfaces within secondary cathode particles and suggests strategies for mitigating surface/interfacial degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions

A high-dimensional neural network interatomic potential was developed and used in molecular dynamics simulations of condensed phase Ni and Ni systems with liquid–solid phase coexistence. The reference data set was generated by sampling the potential energy surface over a broad temperature-pressure domain using ab initio MD simulations to train a unified potential. Excellent agreement was achieved between bulk face-centered cubic nickel thermal expansion simulations and relevant experimental data. The same potential also yields accurate structures and diffusivities in the liquid state. The phase transition between liquid and solid phases was simulated using the two-phase interface method. The predicted melting point temperature is within a few kelvins of the literature value. Here, the general methodology could be applied to describe crystals with much more complex phase behaviors.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO 3

This work herein demonstrates a direct density functional description of the finite-temperature thermodynamic properties of solids exhibiting phase transitions through positional and spin symmetry breaking degrees of freedom. A classic example addressed here is the rare-earth (R) nickelates RNiO 3 where the ground state is characterized by crystallographic and magnetic (e.g., antiferromagnetic) long-range order (LRO), whereas the higher temperature paramagnetic phase manifests a range of local spin and positional symmetry breaking motifs with short-range order (SRO). Unlike time-dependent simulations of spin and positional degrees of freedom, in the present work, phases are described via a superposition of static configurations constructed by populating a periodic base lattice supercell allowing for the formation of energy lowing distribution of positional and spin local motifs. The thermal populations of the configurations in such a superposition phase are obtained from the energy-minimized Density Functional Theory (DFT)-calculated partition functions at different temperatures. This approach offers flexible inclusion of different physical contributions to the free energy, such as elastic, electronic and phonon free energies, all obtained from the same underlying DFT total energy calculations of periodic structures. The thermodynamic and magnetic properties of both LRO and SRO crystallographic and spin phases, including antiferromagnetic (AFM) to paramagnetic (PM) Néel phase transition in YNiO3 are studied. Including spin and phonon contributions, we find a DFT-calculated Néel temperature to be 144 K in satisfactory agreement with the experimental value of 145 K; whereas omitting the phonon contribution, one obtains a Néel temperature of 81 K. We present phonon contributions to the DFT-calculated temperature-dependent SRO, heat capacities, and the polymorphous distribution of nonzero local magnetic moments in the PM phase. This approach thus extends to finite temperatures the symmetry-broken DFT description of both the AFM and PM phases, demonstrating that a thermodynamic superposition approach based on symmetry broken configurations evaluated by a mean-field like DFT is sufficient to obtain a consistent description of the thermal physics of the AFM, PM phases and their interconversion in 3d oxides illustrated by YNiO 3 .

36 MATERIALS SCIENCE↗
NASA NTRS1993

Three-dimensional mantle dynamics with an endothermic phase transition

3D convection for the spinel to perovskite phase change has been simulated numerically. Results for Rayleigh (Ra) numbers of 0(10 exp 6) show intermittent layering with a strong robust plume rising through the phase boundary. Many descending instabilities are deflected but merging cold sheets come together at a junction. A pool of cold material accumulates underneath in the phase-transition zone. A strong gravitational instability results, which precipitates a rapid and massive discharge of upper-mantle material.

Honda, S.↗
DOE OSTI2021

Asymmetric Character of the Ferroelectric Phase Transition and Charged Domain Walls in a Hybrid Improper Ferroelectric

Abstract In improper ferroelectrics, the spontaneous ordering is typically driven by a structural distortion or a magnetic spin alignment. The induced electric polarization is only a secondary effect. This dependence is a rich source for unusual phenomena and ferroelectric domain configurations for proper, polarization‐driven ferroelectrics. This study focuses on the polar domain structure and the hysteretic behavior at the ferroelectric phase transition in Ca 3 Mn 1.9 Ti 0.1 O 7 as a representative of the recently discovered hybrid improper ferroelectric class of multiferroics. Combining optical second harmonic generation and Raman spectroscopy gives access to the spontaneous structural distortion and the resulting improper electric polarization. This study shows that hybrid improper ferroelectrics contrast proper and improper ferroelectrics in several ways. Most intriguingly, adjacent ferroelectric domains favor head‐to‐head and tail‐to‐tail domain walls over charge‐neutral configurations. Furthermore, the phase transition occurs in an asymmetric fashion. The regime of phase coexistence of the nonpolar and polar phases shows a clear and abrupt upper temperature limit. In contrast, the coexistence toward low temperatures is best described as a fade‐out process, where 100‐nm‐sized islands of the nonpolar phase expand deep into the polar phase.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Non-compact oxide-island growth induced by surface phase transition of the intermetallic NiAl during vacuum annealing

Crystal structure and composition are inter-dependent and decoupling their effects on surface reactivity is challenging. Using low-energy electron microscopy to spatially and temporally resolve the oxide film growth during the oxidation of NiAl(100), we differentiate such coupled effects by monitoring oxide growth while simultaneously fine-tuning the surface structure and composition during oxidation. We demonstrate that the oxidation of chemically ordered surfaces results in compact oxide island growth whereas non-compact oxide growth during the surface phase transition. By incorporating the surface phase transition induced chemical disordering into kinetic Monte Carlo simulations, we illustrate that the non-compact oxide growth is induced by the composition effect on the surface diffusion of oxygen, which can be described by the concept of “ant in the labyrinth”.

36 MATERIALS SCIENCE↗