Search NASA⌕ Search

SEARCH · Search NASA

Results for “Entropy stability”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

Molecular information theory meets protein folding

We propose an application of molecular information theory to analyze the folding of single domain proteins. We analyze results from various areas of protein science, such as sequence-based potentials, reduced amino acid alphabets, backbone configurational entropy, secondary structure content, residue burial layers, and mutational studies of protein stability changes. We found that the average information contained in the sequences of evolved proteins is very close to the average information needed to specify a fold ~2.2 ± 0.3 bits/(site operation). The effective alphabet size in evolved proteins equals the effective number of conformations of a residue in the compact unfolded state at around 5. We calculated an energy-to-information conversion efficiency upon folding of around 50%, lower than the theoretical limit of 70%, but much higher than human built macroscopic machines. We propose a simple mapping between molecular information theory and energy landscape theory and explore the connections between sequence evolution, configurational entropy and the energetics of protein folding.

Ignacio E. Sánchez↗
DOE OSTI2026

Unlocking superplasticity in medium and high-entropy alloys

Superplasticity, the capacity of materials to sustain extraordinary tensile elongations at elevated temperatures, underpins a range of advanced metal-forming technologies. Conventionally, it is achieved in fine-grained alloys where deformation is dominated by grain-boundary sliding, accommodated by diffusion and dislocation activity. The advent of medium- and high-entropy alloys (M/HEAs), with their high chemical complexity and unconventional phase stability, offers new pathways to superplastic behavior beyond traditional alloy systems. Although investigated only recently, several M/HEAs already exhibit elongations that rival or exceed those of classical superplastic materials, particularly when ultrafine or metastable microstructures are engineered. Here, we review progress in understanding superplastic deformation in M/HEAs, emphasizing the interplay among composition, initial microstructure, thermomechanical processing, and microstructural evolution during high-temperature deformation. We discuss approaches to generating the fine-grained structures necessary for grain-boundary sliding, including severe plastic deformation and tailored heat treatments. We further highlight dynamic phenomena such as phase transformations, evolving grain-boundary chemistry, and deformation-induced grain refinement that can enhance plasticity in these systems. These mechanisms often shift the balance of deformation processes, enabling large elongations even outside classical criteria. Finally, we outline key challenges for application, including cost, scalability, recyclability, and microstructural stability.

klenam, Desmond [University of the Witwatersrand, ↗
DOE OSTI2024

Interfaces enhanced plasma irradiation resistance in CrMoTaWV/W multilayer films through blocking He diffusion

The performance of plasma-facing materials (PFMs) is one of the key factors that significantly impact the stability of operation in fusion reactors. Herein, a new CrMoTaWV/W (high entropy alloy (HEA)/W) multilayer structure is designed as PFM to investigate its resistance to He plasma irradiation. It was observed that the introduction of the interfaces effectively absorbed plenty of He atoms, preventing them from diffusing into the material and delaying the formation of fuzz incubation zone, therefore, enhancing the resistance to plasma irradiation. The thickness transformed to fuzz in the HEA/W multilayer films was observed to be about two-thirds of those in the CrMoTaWV (HEA) film. Additionally, the fuzz growth rates in HEA/W multilayer films are lower than the average growth rate of bulk W and HEA films combined. These findings highlight a promising new avenue for the exploration of high-performance PFMs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Thermally induced structural competitiveness and metastability of body-centered-cubic iron under nonequilibrium conditions

The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable at lower temperatures, its stability relative to the hexagonal close-packed (HCP) phase at high temperatures (approximately 0.5 eV) in the Earth’s inner core (IC) remains a topic of ongoing theoretical and experimental debate. Motivated by a series of studies attempting to understand the state of the IC and resulting in contradictory findings, we aim to explore the physical factors that may contribute to this confusion in a broader context. Our ab initio calculations show a significant drop in energy, the emergence of a plateau and a local minimum in the potential energy surface, and stabilization of all phonon modes of BCC iron at elevated electron temperatures (>1–1.5 eV). These effects increase the competition among the BCC, HCP, and the face-centered cubic (FCC) phases and lead to the metastability of the BCC structure. Furthermore, at pressure-temperature conditions relevant to the IC, we can expect substantial coexistence of FCC and HCP iron due to their similar free energies and low transition barrier (∼0.2 eV/atom), and the thermodynamic stability of BCC iron is enhanced by its substantial lattice vibration entropy. In conclusion, these findings provide a clear theoretical framework for understanding iron phase relations and solidification processes, both experimentally and in the IC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1989

Towards a rigorous approach to artificial dissipation

Artificial dissipation in modern computational fluid dynamics is something of an art. In spite of the dramatic strides made over the last decade, dissipation continues to lack a quantitative theory with predictive power. Such a theory, based on entropy production, is presented. An important side-effect is nonlinear stability for schemes which satisfy certain conditions.

Merriam, Marshal L.↗
DOE OSTI2023

Manganese-based A-site high-entropy perovskite oxide for solar thermochemical hydrogen production

Non-stoichiometric perovskite oxides have been studied as a new family of redox oxides for solar thermochemical hydrogen (STCH) production owing to their favourable thermodynamic properties. However, conventional perovskite oxides suffer from limited phase stability and kinetic properties, and poor cyclability. Here, we report a strategy of introducing A-site multi-principal-component mixing to develop a high-entropy perovskite oxide, (La 1/6 Pr 1/6 Nd 1/6 Gd 1/6 Sr 1/6 Ba 1/6 )MnO 3 (LPNGSB_Mn), which shows desirable thermodynamic and kinetics properties as well as excellent phase stability and cycling durability. LPNGSB_Mn exhibits enhanced hydrogen production (~77.5 mmol mol oxide -1 ) compared to (La 2/3 Sr 1/3 )MnO 3 (~53.5 mmol mol oxide -1 ) in a short 1 hour redox duration and high STCH and phase stability for 50 cycles. LPNGSB_Mn possesses a moderate enthalpy of reduction (252.51–296.32 kJ (mol O) -1 ), a high entropy of reduction (126.95–168.85 J (mol O) -1 K -1 ), and fast surface oxygen exchange kinetics. All A-site cations do not show observable valence changes during the reduction and oxidation processes. In conclusion, this research preliminarily explores the use of one A-site high-entropy perovskite oxide for STCH.

08 HYDROGEN↗
DOE OSTI2022

High-Entropy Borides under Extreme Environment of Pressures and Temperatures

The high-entropy transition metal borides containing a random distribution of five or more constituent metallic elements offer novel opportunities in designing materials that show crystalline phase stability, high strength, and thermal oxidation resistance under extreme conditions. We present a comprehensive theoretical and experimental investigation of prototypical high-entropy boride (HEB) materials such as (Hf, Mo, Nb, Ta, Ti)B2 and (Hf, Mo, Nb, Ta, Zr)B2 under extreme environments of pressures and temperatures. The theoretical tools include modeling elastic properties by special quasi-random structures that predict a bulk modulus of 288 GPa and a shear modulus of 215 GPa at ambient conditions. HEB samples were synthesized under high pressures and high temperatures and studied to 9.5 GPa and 2273 K in a large-volume pressure cell. The thermal equation of state measurement yielded a bulk modulus of 276 GPa, in excellent agreement with theory. The measured compressive yield strength by radial X-ray diffraction technique in a diamond anvil cell was 28 GPa at a pressure of 65 GPa, which is a significant fraction of the shear modulus at high pressures. The high compressive strength and phase stability of this material under high pressures and high temperatures make it an ideal candidate for application as a structural material in nuclear and aerospace fields.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

A New Approach for a Wider Class of Entropy Split Methods for Compressible Gas Dynamics and MHD

The high order entropy split methods of Sjögreen & Yee [1, 2] by entropy splitting of the compressible Euler (inviscid) flux derivatives for a thermally-perfect gas are based on Harten’s entropy function [3, 4, 5]. Their derivation takes advantage of the homogeneity property of Euler flux, symmetrizable Euler flux derivatives and energy-norm stability in conjunction with high order classical spatial central, DRP (dispersion relation-preserving) [6, 7, 8] or Padé (compact) spatial discretizations [9] with summation-by-parts (SBP) operators [10]. Our entropy split methods have been proven entropy conserving and stable [1, 11, 12]. Our proofs do not rely on a two-point numerical flux, but rather only a linear difference operator is required to derive these methods. To extend the entropy split method for the MHD, we used the Godunov symmetrizable non-conservative MHD form [12, 13, 14]. These high order entropy split methods not only preserve certain physical properties of the chosen governing equations but are also known to either improve numerical stability, and/or minimize aliasing errors in long time integration of turbulent flow computations without the aid of added numerical dissipation. In our previous published work, extensive error norm comparison with grid refinement was performed to show the high accuracy performance of these methods. These studies also showed how well the entropy split methods conserve the entropy, momentum and mass, and preserve the kinetic energy for long time integration of the various flows [1, 2, 12, 13, 14]. The objective of the present work is to use a new approach to obtain a wider class of entropy split methods consisting of a two-point numerical flux portion and a non-conservative portion in such a way that the homogeneity property of the compressible Euler flux is not required. For high order classical spatial central, DRP (dispersion relation-preserving) or Padé (compact) spatial discretizations, this new approach can be proven to be entropy conservative with conservative spatial dsicretizations while at the same time allowing a wider class of symmetrizable inviscid flux derivatives. We also use this generalization to derive an entropy split scheme that is entropy conserving for the equations of MHD without the homogeneity property using the Godunov symmetrizable ideal MHD formulation [15].

High Order Physical Preserving Methods↗
DOE OSTI2024

Suppressing strain propagation in ultrahigh-Ni cathodes during fast charging via epitaxial entropy-assisted coating

Surface reconstruction and the associated severe strain propagation have long been reported as the major cause of cathode failure during fast charging and long-term cycling. Despite tremendous attempts, no known strategies can simultaneously address the electro-chemomechanical instability without sacrificing energy and power density. Here we report an epitaxial entropy-assisted coating strategy for ultrahigh-Ni LiNi x Co y Mn 1-x-y O 2 (x ≥ 0.9) cathodes via an oriented attachment-driven reaction between Wadsley-Roth phase-based oxides and the layered-oxide cathodes. Further, the high anti-cracking and anti-corrosion tolerances as well as the fast ionic transport of the entropy-assisted surface effectively improved the fast charging/discharging capability, wide temperature tolerance and thermal stability of the ultrahigh-Ni cathodes. Comprehensive analysis from the primary and secondary particle level to the electrode level using multi-scale in situ synchrotron X-ray probes reveals greatly reduced lattice dislocations, anisotropic lattice strain and oxygen release as well as improved bulk/local structural stability, even when charging beyond the threshold state of charge (75%) of layered cathodes. Layered Ni-rich oxide cathodes are susceptible to challenges with surface reconstruction and strain propagation, limiting their cyclability. The authors propose a solution involving oriented attachment-driven reactions, utilizing Wadsley-Roth nanocrystals and layered oxide to induce an epitaxial entropy-assisted coating, effectively addressing these issues.

25 ENERGY STORAGE↗
DOE OSTI2024

Clifford orbits from cayley graph quotients

We describe the structure of the $n$-qubit Clifford group $\mathcal{C}_n$ via Cayley graphs, whose vertices represent group elements and edges represent generators. In order to obtain the action of Clifford gates on a given quantum state, we introduce a quotient procedure. Quotienting the Cayley graph by the stabilizer subgroup of a state gives a reduced graph which depicts the state's Clifford orbit. Using this protocol for $\mathcal{C}_2$, we reproduce and generalize the reachability graphs. Since the procedure is state-independent, we extend our study to non-stabilizer states, including the W and Dicke states. Furthermore, our new construction provides a more precise understanding of state evolution under Clifford circuit action.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1991

Finite element computation of compressible flows with the SUPG formulation

Finite element computation of compressible Euler equations is presented in the context of the streamline-upwind/Petrov-Galerkin (SUPG) formulation. The SUPG formulation, which is based on adding stabilizing terms to the Galerkin formulation, is further supplemented with a shock capturing operator which addresses the difficulty in maintaining a satisfactory solution near discontinuities in the solution field. The shock capturing operator, which has been derived from work done in entropy variables for a similar operator, is shown to lead to an appropriate level of additional stabilization near shocks, without resulting in excessive numerical diffusion. An implicit treatment of the impermeable wall boundary condition is also presented. This treatment of the no-penetration condition offers increased stability for large Courant numbers, and accelerated convergence of the computations for both implicit and explicit applications. Several examples are presented to demonstrate the ability of this method to solve the equations governing compressible fluid flow.

Le Beau, G. J.↗
DOE OSTI2024

High entropy ceramics for applications in extreme environments

Abstract Compositionally complex materials have demonstrated extraordinary promise for structural robustness in extreme environments. Of these, the most commonly thought of are high entropy alloys, where chemical complexity grants uncommon combinations of hardness, ductility, and thermal resilience. In contrast to these metal–metal bonded systems, the addition of ionic and covalent bonding has led to the discovery of high entropy ceramics (HECs). These materials also possess outstanding structural, thermal, and chemical robustness but with a far greater variety of functional properties which enable access to continuously controllable magnetic, electronic, and optical phenomena. In this experimentally focused perspective, we outline the potential for HECs in functional applications under extreme environments, where intrinsic stability may provide a new path toward inherently hardened device design. Current works on high entropy carbides, actinide bearing ceramics, and high entropy oxides are reviewed in the areas of radiation, high temperature, and corrosion tolerance where the role of local disorder is shown to create pathways toward self-healing and structural robustness. In this context, new strategies for creating future electronic, magnetic, and optical devices to be operated in harsh environments are outlined.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Entropy Oxide Relaxor Ferroelectrics

Relaxor ferroelectrics are important in technological applications due to strong electromechanical response, energy storage capacity, electrocaloric effect, and pyroelectric energy conversion properties. Current efforts to discover and design materials in this class generally rely on substitutional doping as slight changes to local compositional order can significantly affect the Curie temperature, morphotropic phase boundary, and electromechanical responses. In this work, we demonstrate that moving to the strong limit of compositional complexity in an ABO 3 perovskite allows stabilization of relaxor responses that do not rely on a single narrow phase transition region. Entropy-assisted synthesis approaches are utilized to synthesize single-crystal Ba(Ti 0.2 Sn 0.2 Zr 0.2 Hf 0.2 Nb 0.2 )O 3 [Ba(5B)O] films. The high levels of configurational disorder present in this system are found to influence dielectric relaxation, phase transitions, nanopolar domain formation, and Curie temperature. Temperature-dependent dielectric, Raman spectroscopy, and second-harmonic generation measurements reveal multiple phase transitions, a high Curie temperature of 570 K, and the relaxor ferroelectric nature of Ba(5B)O films. The first-principles theory calculations are used to predict possible combinations of cations to design relaxor ferroelectrics and quantify the relative feasibility of synthesizing these highly disordered single-phase perovskite systems. Further, the ability to stabilize single-phase perovskites with various cations on the B-sites offers possibilities for designing high-performance relaxor ferroelectric materials for piezoelectric, pyroelectric, and electrocaloric applications.

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

High-entropy induced a glass-to-glass transition in a metallic glass

Glass-to-glass transitions are useful for us to understand the glass nature, but it remains difficult to tune the metallic glass into significantly different glass states. Here, we have demonstrated that the high-entropy can enhance the degree of disorder in an equiatomic high-entropy metallic glass NbNiZrTiCo and elevate it to a high-energy glass state. An unusual glass-to-glass phase transition is discovered during heating with an enormous heat release even larger than that of the following crystallization at higher temperatures. Dramatic atomic rearrangement with a short- and medium-range ordering is revealed by in-situ synchrotron X-ray diffraction analyses. This glass-to-glass transition leads to a significant improvement in the modulus, hardness, and thermal stability, all of which could promote their applications. Based on the proposed high-entropy effect, two high-entropy metallic glasses are developed and they show similar glass-to-glass transitions. These findings uncover a high-entropy effect in metallic glasses and create a pathway for tuning the glass states and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rational design of septenary high-entropy alloy for direct ethanol fuel cells

Promoting C–C bond cleavage of ethanol by a complete 12-electron (12e) ethanol oxidation reaction (EOR) is a grand challenge for the development of highly efficient direct ethanol fuel cells (DEFCs). Most state-of-the-art catalysts only implement the EOR in an incomplete 4e or 2e pathway because of the poisoning of the catalysts by strongly adsorbed CO, leading to the poor output performance and low cell efficiency of DEFCs. Herein, a septenary PtPdFeCoNiSnMn high-entropy alloy (PtPd HEA) with a PtPd-rich surface but super-low platinum group metals loading was developed. We identified and proved the functions of each element in the PtPd HEA. The DEFCs assembled with the PtPd HEA (0.12 mg PtPd ∙cm -2 ) achieved a maximum power density of 0.72 W cm -2 and a durable operation for 1,200 h, which outperforms state-of-the-art catalysts for DEFCs. This work will be a design principle for nanostructured alloy development for renewable energy and sustainability applications.

25 ENERGY STORAGE↗
DOE OSTI2020

Phenomenology and cosmology of no-scale attractor models of inflation

We have recently proposed attractor models for modulus fixing, inflation, supersymmetry breaking and dark energy based on no-scale supergravity. In this paper we develop phenomenological and cosmological aspects of these no-scale attractor models that underpin their physical applications. We consider models in which inflation is driven by a modulus field (T-type) with supersymmetry broken by a Polonyi field, or a matter field (φ-type) with supersymmetry broken by the modulus field. We derive the possible patterns of soft supersymmetry-breaking terms, which depend in T-type models whether the Polonyi and/or matter fields are twisted or not, and in φ-type models on whether the inflaton and/or other matter fields are twisted or not. In φ-type models, we are able to directly relate the scale of supersymmetry breaking to the inflaton mass. We also discuss cosmological constraints from entropy considerations and the density of dark matter on the mechanism for stabilizing the modulus field via higher-order terms in the no-scale K¨ahler potential.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2014

Forced Reconnection in the Near Magnetotail: Onset and Energy Conversion in PIC and MHD Simulations

Using two-dimensional particle-in-cell (PIC) together with magnetohydrodynamic (MHD) Q1 simulations of magnetotail dynamics, we investigate the evolution toward onset of reconnection and the subsequent energy transfer and conversion. In either case, reconnection onset is preceded by a driven phase, during which magnetic flux is added to the tail at the high-latitude boundaries, followed by a relaxation phase, during which the configuration continues to respond to the driving. The boundary deformation leads to the formation of thin embedded current sheets, which are bifurcated in the near tail, converging to a single sheet farther out in the MHD simulations. The thin current sheets in the PIC simulation are carried by electrons and are associated with a strong perpendicular electrostatic field, which may provide a connection to parallel potentials and auroral arcs and an ionospheric signal even prior to the onset of reconnection. The PIC simulation very well satisfies integral entropy conservation (intrinsic to ideal MHD) during this phase, supporting ideal ballooning stability. Eventually, the current intensification leads to the onset of reconnection, the formation and ejection of a plasmoid, and a collapse of the inner tail. The earthward flow shows the characteristics of a dipolarization front: enhancement of Bz, associated with a thin vertical electron current sheet in the PIC simulation. Both MHD and PIC simulations show a dominance of energy conversion from incoming Poynting flux to outgoing enthalpy flux, resulting in heating of the inner tail. Localized Joule dissipation plays only a minor role.

two-dimensional↗
DOE OSTI2026

High entropy oxides prediction and discovery by the Mixed Enthalpy-Entropy Descriptor

The vast, high-dimensional composition space of high-entropy oxides (HEOs) offers exceptional opportunities for functional materials discovery, yet it also poses a fundamental challenge: the rational and efficient prediction of stable, synthesizable compositions and the corresponding structure–property relationships. Despite growing interest, the field still lacks broadly applicable, physically grounded descriptors capable of navigating various large chemical spaces. Here, we introduce a Mixed Enthalpy–Entropy Descriptor (MEED) that enables rapid, first-principles–based prediction of HEOs synthesizability across diverse chemistries. Using MEED, we perform high-throughput screening of two distinct HEO families: rocksalt oxides and perovskite oxides. The predicted top candidates in each family were experimentally validated. MEED reveals unifying thermodynamic and structural principles governing stability across both chemical compositions and polymorphs, providing mechanistic insight into the formation of high-entropy phases. This work significantly broadens the accessible chemical design space for HEOs and establishes a data-efficient framework for accelerating the discovery of next-generation functional materials.

Yu, Liping [University of Central Florida]↗