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NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗

DOE OSTI2024

Derivation of low-energy Hamiltonians for heavy-fermion materials

Here, by utilizing a multiorbital periodic Anderson model with parameters obtained from ab initio band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic 4⁢𝑓 0 and magnetic 4⁢𝑓 2 virtual states, and its accuracy is confirmed through comparison with experimental data obtained from CeIn 3 . The significant agreement observed between experimental results and theoretical predictions underscores the potential of deriving minimal models from first-principles calculations for achieving a quantitative description of 4⁢𝑓 materials. Moreover, our microscopic derivation unveils the underlying origin of anisotropy in the exchange interaction between Kramers doublets, shedding light on the conditions under which this anisotropy may be weak compared to the isotropic contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2019

Recent Advancements in Modeling and Simulation of Entry Systems at NASA

This paper describes recent development of modeling and simulation technologies for entry systems in support of NASA's exploration missions. Mission-tailored research and development in modeling of entry systems occurs across the Agency (e.g., within the Orion and Mars 2020 Programs), however the aim of this paper is to discuss the broad, cross-mission research conducted by NASA's Entry Systems Modeling (ESM) Project, which serves as the Agency's only concerted effort toward advancing entry systems across a range of technical disciplines. Technology development in ESM is organized and prioritized from a system-level perspective, resulting in four broad technical areas of investment: (1) Predictive material modeling, (2) Shock layer kinetics and radiation, (3) Computational and experimental aerosciences, and (4) Guidance, navigation, and control. Investments in thermal protection material modeling are geared toward high-fidelity, predictive models capable of handling complex structures, with an eye toward optimizing design performance and quantifying thermal protection system reliability. New computational tools have been developed to characterize material properties and behavior at the microstructural level, and experimental techniques (molecular beam scattering, micro-computed tomography, among others) have been developed to measure material kinetics, morphology, and other parameters needed to inform and validate detailed simulations. Advancements have also been made in macrostructural simulation capability to enable 3-D system-scale calculations of material response with complex topological features, including differential recession of tile gaps. Research and development in the area of shock layer kinetics has focused on air and CO2-based atmospheres. Capacity and capability of the NASA Ames Electric Arc Shock Tube (EAST) have been expanded in recent years and analysis of resulting data has led to several improvements in kinetic models, while simultaneously reducing uncertainties associated with radiative heat transfer predictions. First-principles calculations of fundamental kinetic, thermodynamic, and transport data, along with state-specific models for non-equilibrium flow regimes, have also yielded new insights and have the potential to vastly improve model fidelity. Aerosciences is a very broad area of interest in entry systems, yet a number of important challenges are being addressed: Coupled fluid-structure simulations of parachute inflation and dynamics; Experimental and computational studies of vehicle dynamics; Multi-phase flow with dust particles to simulate entry environments at Mars during dust storms; Studies of roughness-induced heating augmentation relevant to tiled and woven thermal protection systems; and Advanced numerical methods to optimize computational analyses for desired accuracy versus cost. Guidance and control in the context of entry systems has focused on development of methods for multi-axis control (i.e. pitch and yaw, rather than bank angle alone) of spacecraft during entry and descent. With precision landing requirements driven by Mars human exploration goals, recent efforts have yielded 6-DOF models of multi-axis control with propulsive descent of both inflatable and rigid ellipsled-like architectures.

Barnhardt, Michael D.↗

NASA NTRS2021

Recent Advancements in Modeling and Simulation of Entry Systems at NASA

This paper describes recent development of modeling and simulation technologies for entry systems in support of NASA’s exploration missions. Mission-tailored research and development in modeling of entry systems occurs across the Agency (e.g., within the Orion and Mars 2020 Programs), however the aim of this paper is to discuss the broad, cross-mission research conducted by NASA’s Entry Systems Modeling (ESM) Project, which serves as the Agency’s only concerted effort toward advancing entry systems across a range of technical disciplines. Technology development in ESM is organized and prioritized from a system-level perspective, resulting in four broad technical areas of investment: (1) Predictive material modeling, (2) Shock layer kinetics and radiation, (3) Computational and experimental aerosciences, and (4) Guidance, navigation, and control. Investments in thermal protection material modeling are geared toward high-fidelity, predictive models capable of handling complex structures, with an eye toward optimizing design performance and quantifying thermal protection system reliability. New computational tools have been developed to characterize material properties and behavior at the microstructural level, and experimental techniques (molecular beam scattering, micro-computed tomography, among others) have been developed to measure material kinetics, morphology, and other parameters needed to inform and validate detailed simulations. Advancements have also been made in macrostructural simulation capability to enable 3-D system-scale calculations of material response with complex topological features, including differential recession of tile gaps. Research and development in the area of shock layer kinetics has focused on air and CO2-based atmospheres. Capacity and capability of the NASA Ames Electric Arc Shock Tube (EAST) have been expanded in recent years and analysis of resulting data has led to several improvements in kinetic models, while simultaneously reducing uncertainties associated with radiative heat transfer predictions. First-principles calculations of fundamental kinetic, thermodynamic, and transport data, along with state-specificmodels for non-equilibrium flow regimes, have also yielded new insights and have the potential to vastly improve model fidelity. Aerosciences is a very broad area of interest in entry systems, yet a number of important challenges are being addressed: Coupled fluid-structure simulations of parachute inflation and dynamics; Experimental and computational studies of vehicle dynamics; Multi-phase flow with dust particles to simulate entry environments at Mars during dust storms; Studies of roughness-induced heating augmentation relevant to tiled and woven thermal protection systems; and Advanced numerical methods to optimize computational analyses for desired accuracy versus cost. Guidance and control in the context of entry systems has focused on development of methods for multi-axis control (i.e. pitch and yaw, rather than bank angle alone) of spacecraft during entry and descent. With precision landing requirements driven by Mars human exploration goals, recent efforts have yielded 6-DOF models of multi-axis control with propulsive descent of both inflatable and rigid ellipsled-like architectures. Results for both configurations have demonstrated the ability to land within the 50-meter precision requirement demanded by Mars human exploration missions, while also reducing propellant requirements by enabling more efficient control through entry and descent. Ongoing research in GN&C is developing mechanical specifications for the systems and establishing engineering feasibility.

aerothermodynamics↗

NASA NTRS1994

Theoretical studies of spectroscopic problems of importance for atmospheric radiation measurements

Many of the instruments used to deduce the physical parameters of the Earth's atmosphere necessary for climate studies or for pollution monitoring (for instance, temperature versus pressure or number densities of trace molecules) rely on the existence of accurate spectroscopic data and an understanding of the physical processes responsible for the absorption or emission of radiation. During the summer, research was either continued or begun on three distinct problems: (1) an improved theoretical framework for the calculation of the far-wing absorption of allowed spectral lines; (2) a refinement of the calculation of the collision-induced fundamental spectrum of N2; and (3) an investigation of possible line-mixing effects in the fundamental spectrum of CH4. Progress in these three areas is summarized below. During the past few years, we have developed a theoretical framework for the calculation of the absorption of radiation by the far wings of spectral lines. Such absorption due to water vapor plays a crucial role in the greenhouse effect as well as limiting the retrieval of temperature profiles from satellite data. Several improvements in the theory have been made and the results are being prepared for publication. Last year we published results for the theoretical calculation of the absorption of radiation due to the dipoles induced during binary collisions of N2 molecules using independently measured molecular parameters; the results were in reasonable agreement with experimental data. However, recent measurements have revealed new fine structure that has been attributed to line-mixing effects. We do not think that this is correct, rather that the structure results from short-range anisotropic dipoles. We are in the process of including this refinement in our theoretical calculation in order to compare with the new experimental data. Subtle changes in the spectra of CH4 measured by researchers at Langley have also been attributed to line-mixing effects. By analyzing the same spectral lines we have attempted to verify or rule out possible line-mixing mechanisms. Due to the complexity and richness of the spectrum of this highly symmetric molecule, as well as the small magnitude of the effects, a detailed first-principle calculation of the mixing is a difficult problem. Before such a program is undertaken it is important to glean as much information as possible concerning the possible mechanisms by a systematic analysis of the existing data.

Tipping, Richard H.↗

NASA NTRS2012

Bound-free Spectra for Diatomic Molecules

It is now recognized that prediction of radiative heating of entering space craft requires explicit treatment of the radiation field from the infrared (IR) to the vacuum ultra violet (VUV). While at low temperatures and longer wavelengths, molecular radiation is well described by bound-bound transitions, in the short wavelength, high temperature regime, bound-free transitions can play an important role. In this work we describe first principles calculations we have carried out for bound-bound and bound-free transitions in N2, O2, C2, CO, CN, NO, and N2+. Compared to bound ]bound transitions, bound-free transitions have several particularities that make them different to deal with. These include more complicated line shapes and a dependence of emission intensity on both bound state diatomic and atomic concentrations. These will be discussed in detail below. The general procedure we used was the same for all species. The first step is to generate potential energy curves, transition moments, and coupling matrix elements by carrying out ab initio electronic structure calculations. These calculations are expensive, and thus approximations need to be made in order to make the calculations tractable. The only practical method we have to carry out these calculations is the internally contracted multi-reference configuration interaction (icMRCI) method as implemented in the program suite Molpro. This is a widely used method for these kinds of calculations, and is capable of generating very accurate results. With this method, we must first of choose which electrons to correlate, the one-electron basis to use, and then how to generate the molecular orbitals.

Schwenke, David W.↗

DOE OSTI2025

Python Library for Monte Carlo Simulations with Ab Initio and Machine-Learned Interatomic Potentials

There is a growing need in the simulation community for software that provides a transparent, reproducible, usable, and extensible (TRUE) Monte Carlo (MC) simulation framework employing energies from ab initio methods and machine-learning interatomic potentials (MLIPs). We introduce a Python library (ASE-MC) that adds Monte Carlo functionality to the Atomic Simulation Environment (ASE) package. Now, we can combine the powerful tools used to build systems and perform ab initio and MLIP in ASE with MC simulation algorithms to sample the configurational space with a concise Python script. After presenting the design philosophy, we demonstrate the flexibility of our approach using selected examples. These example simulations include liquid water described with a message-passing MLIP in the canonical and isothermal–isobaric ensembles, sampling the characteristic dihedral angle of biphenyl and comparing an MLIP to first-principles calculations, and a grand canonical Monte Carlo simulation of ammonia adsorption on Pt(111). These examples showcase the main features of the software, which include flexibility in the choice of ab initio or MLIP engine, ab initio or MLIP grand canonical MC with cavity bias insertions and deletions, the ability to add custom MC moves to the move set, and how users can condense complex MC workflows into a single Python script. Finally, this library serves as a framework for reproducible Monte Carlo simulations, facilitating easy reproduction of the work and application to new systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y alloys

This dataset contains input and output files from density functional theory (DFT) simulations used to study the disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y (0 ≤ x + y ≤ 1) alloys and their binary end members MnTe, MnSb, and MnBi. The alloys adopt the hexagonal NiAs-type (nickeline) structure and span ternary (MnTexSb1-x, MnTexBi1-x, MnBixSb1-x), and quaternary compositions across the full MnTe–MnSb–MnBi composition triangle. For each alloy composition, the dataset provides DFT calculations in three magnetic configurations: A-type antiferromagnetic (AFM), C-type AFM, and ferromagnetic (FM). Every magnetic configuration folder contains the fully relaxed crystal structure (CONTCAR), VASP input parameters (INCAR), and the main VASP output file (OUTCAR), from which total electronic energies, Mn magnetic moments, lattice parameters, and percent volume changes between magnetic states are extracted. These data are used to construct compositional phase diagrams, evaluate thermodynamic stability (formability), and map magnetoelastic responses across the alloy space. For A-type AFM and FM configurations, additional data are provided as follows: (i) FORCE_CONSTANTS and thermal_properties.yaml files at the top level of A-type_AFM/ and FM/ folders — present only for compositions marked with an asterisk (*) in Table I of the main text. These are derived from Phonopy finite-displacement calculations on full disordered 128-atom supercells and provide vibrational free energy, entropy (Svib)contribution from explicit disorder calculations. (Table I of the associated main manuscript) (ii) A VCA/ subfolder within A-type_AFM/ and FM/, containing FORCE_CONSTANTS and thermal_properties.yaml from Virtual Crystal Approximation phonon calculations (without spin-orbit coupling). VCA data are available for all compositions and are used to estimate vibrational contributions to the Gibbs free energy across the full composition space. (iii) A SOC/ subfolder containing CONTCAR, INCAR, and OUTCAR from spin-orbit coupling calculations, providing relativistic corrections to electronic energies and lattice parameters (Tables S2–S3 of the SM, and Table I of the main manuscript). (iv) A SOC/VCA/ subfolder containing FORCE_CONSTANTS and thermal_properties.yaml from VCA phonon calculations performed within the SOC framework, combining relativistic and vibrational thermodynamic corrections. The computed properties are used to map the AFM–FM magnetic crossover near MnTe0.75Sb0.25, demonstrate disorder- and spin-induced phonon broadening, identify a semiconductor-to-metal crossover, and quantify the pronounced magnetoelastic volume response near the magnetic phase boundary.

36 MATERIALS SCIENCE↗

DOE OSTI2025

NEXAFS Spectroscopy of P3HT and PBTTT at the Sulfur K-Edge

The sulfur K-edge near-edge X-ray absorption fine-structure (NEXAFS) spectra of the common conjugated polymers P3HT and PBTTT are studied from both experimental and theoretical perspectives. Experimental angle-resolved spectra are measured to characterize both the dominant peaks and the dichroism of the polymers. First-principles calculations using the density functional theory-based many-body X-ray absorption spectroscopy (MBXAS) method are performed for the two polymers as well as for the thiophene and thienothiophene units that make up the conjugated backbones of these polymers. Through this combined approach, we are able to confidently assign the observed peaks to specific molecular orbitals and identify the orientation of their transition dipole moments (TDMs) with respect to the coordinate frame of the polymer backbone. Here, in particular, we are able to establish the character and orthogonal nature of the three main low-energy peaks at: (i) 2473.5 eV, 1s → (S–C)π* with TDM along the π-stacking direction; (ii) 2474.1 eV, 1s → (S–C)σ* with TDM along the backbone; and (iii) 2475.4 eV, 1s → (S–C)σ* with TDM perpendicular to the first two. By performing both gas-phase and solid-state simulations, and with reference to the NEXAFS spectra of thiophene and thienothiophene building blocks, the influences of polymerization and molecular packing are also explored.

Chantler, Paul Alexander [Monash University, Clayt↗

DOE OSTI2026

IRMA

IRMA (In)elastic Representation of Materials As S(α,β) evaluations IRMA turns one phonon model into three outputs that usually require three separate tool chains: an evaluated nuclear-data file, predicted neutron-scattering spectra, and scattering kernels for Monte Carlo transport. The three outputs draw on a single, consistent description of the material, so the evaluation, the spectroscopy that can validate it, and the transport that uses it always agree about the physics. Nuclear data. IRMA writes ENDF-6 File 7 thermal scattering evaluations on automatically constructed (α, β) grids. This part reimplements and generalizes NJOY's LEAPR: the classic kernels reproduce freshly generated NJOY2016 tapes digit for digit and published reference tapes to about 1e-4, and the generalized paths add the exact coherent one-phonon term, anisotropic Debye-Waller tensors, coherent elastic for arbitrary crystals, and a per-species partition for polyatomic materials. The tapes feed NJOY, AMPX, FUDGE, and every transport code downstream of them. Neutron spectroscopy. The irma.spectra forward model projects the same physics onto an instrument's kinematics and resolution: INS spectra for VISION and generic indirect geometries, and 2-D S(Q,E) powder maps for direct-geometry spectrometers, from a phonopy model or straight from a phonon DOS. It can be used to predict a proposed measurement before beam time; in analysis, it supplies the calculated single-scattering counterpart of a measured spectrum, from the same material description the evaluation was built from. Monte Carlo transport. The irma.ncrystal exporter writes per-temperature scattering kernels for the companion NCrystal plugin, so McStas, OpenMC, and other NCrystal-aware codes sample the same physics. The exported kernels carry the per-site anisotropic Debye-Waller tensors, keeping directional coherent-elastic physics that NCrystal's standard scalar treatment does not represent. With the same physics inside a transport code, an entire beamline becomes a virtual experiment: IRMA's end-to-end validation ran a custom McStas implementation of the ARCS spectrometer, assembled from the existing McVine and McStas models, against measured data. From a bare crystal structure. The irma mlip front end builds the phonon model itself: a structure file and a choice of potential are enough. Nine pretrained machine-learned interatomic potentials are supported, on a laptop CPU, with no first-principles calculation; an approximate phonon model for a new material costs minutes, not a DFT campaign, and the build emits prefilled inputs for all three outputs. The result is a good starting point rather than a finished evaluation: survey-quality physics with every parameter exposed for review. A converged atomistic calculation enters the same way, as a phonopy model, when higher fidelity is needed.

Ramic, Kemal [Oak Ridge National Laboratory (ORNL)↗

DOE OSTI2024

Stoichiometry–Induced Ferromagnetism in Altermagnetic Candidate MnTe

The field of spintronics has seen a surge of interest in altermagnetism due to novel predictions and many possible applications. MnTe is a leading altermagnetic candidate that is of significant interest across spintronics due to its layered antiferromagnetic structure, high Neel temperature (T N ≈ 310 K) and semiconducting properties. The results on molecular beam epitaxy (MBE) grown MnTe/InP(111) films are presented. Here, it is found that the electronic and magnetic properties are driven by the natural stoichiometry of MnTe. Electronic transport and in situ angle-resolved photoemission spectroscopy show the films are natively metallic with the Fermi level in the valence band and the band structure is in good agreement with first-principles calculations for altermagnetic spin-splitting. Neutron diffraction confirms that the film is antiferromagnetic with planar anisotropy and polarized neutron reflectometry indicates weak ferromagnetism, which is linked to a slight Mn-richness that is intrinsic to the MBE-grown samples. Further, when combined with the anomalous Hall effect, this work shows that the electronic response is strongly affected by the ferromagnetic moment. Altogether, this highlights potential mechanisms for controlling altermagnetic ordering for diverse spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Defect Engineering of Bi 2 SeO 2 Thermoelectrics

Abstract Bi 2 SeO 2 is a promising n ‐type semiconductor to pair with p ‐type BiCuSeO in a thermoelectric (TE) device. The TE figure of merit zT and, therefore, the device efficiency must be optimized by tuning the carrier concentration. However, electron concentrations in self‐doped n ‐type Bi 2 SeO 2 span several orders of magnitude, even in samples with the same nominal compositions. Such unsystematic variations in the electron concentration have a thermodynamic origin related to the variations in native defect concentrations. In this study, first‐principles calculations are used to show that the selenium vacancy, which is the source of n ‐type conductivity in Bi 2 SeO 2 , varies by 1–2 orders of magnitude depending on the thermodynamic conditions. It is predicted that the electron concentration can be enhanced by synthesizing under more Se‐poor conditions and/or at higher solid‐state reaction temperatures ( T SSR ), which promote the formation of selenium vacancies without introducing extrinsic dopants. The computational predictions are validated through solid‐state synthesis of Bi 2 SeO 2 . More than two orders of magnitude increase are observed in the electron concentration simply by adjusting the synthesis conditions. Additionally, a significant effect of grain boundary scattering on the electron mobility in Bi 2 SeO 2 is revealed, which can also be controlled by adjusting T SSR . By simultaneously optimizing the electron concentration and mobility, a zT of ≈0.2 is achieved at 773 K for self‐doped n ‐type Bi 2 SeO 2 . The study highlights the need for careful control of thermodynamic growth conditions and demonstrates TE performance improvement by varying synthesis parameters according to thermodynamic guidelines.

Novitskii, Andrei [MANA, National Institute for Ma↗

DOE OSTI2024

Strain‐Driven Stabilization of a Room‐Temperature Chiral Multiferroic with Coupled Ferroaxial and Ferroelectric Order

Noncollinear ferroic materials are sought after as testbeds to explore the intimate connections between topology and symmetry, which result in electronic, optical, and magnetic functionalities not observed in collinear ferroic materials. For example, ferroaxial materials have rotational structural distortions that break mirror symmetry and induce chirality. When ferroaxial order is coupled with ferroelectricity arising from a broken inversion symmetry, it offers the prospect of electric-field-control of the ferroaxial distortions and opens up new tunable functionalities. However, chiral multiferroics, especially ones stable at room temperature, are rare. A strain-stabilized, room-temperature chiral multiferroic phase in single crystals of BaTiS 3 is reported here. Using first-principles calculations, the stabilization of this multiferroic phase having P6 3 space group for biaxial tensile strains exceeding 1.5% applied on the basal ab-plane of the room temperature P6 3 cm phase of BaTiS 3 is predicted. The chiral multiferroic phase is characterized by rotational distortions of TiS 6 octahedra around the long c-axis and polar displacement of Ti atoms along the c-axis. Furthermore, the ferroaxial and ferroelectric distortions and their domains in P6 3 -BaTiS 3 are directly resolved using atomic resolution scanning transmission electron microscopy. Landau-based phenomenological modeling predicts a strong coupling between the ferroelectric and the ferroaxial order making P6 3 -BaTiS 3 an attractive test bed for achieving electric-field-control of chirality.

Chalcogenide↗

DOE OSTI2025

Switching of Magnetic Order via Non‐Magnetic Al Addition in FeCoNiMnAl x Films

Magnetic high entropy alloys (HEAs) consisting of 3 d transition metals offer an exciting platform to explore novel magnetic phases as they often house competing exchange interactions in combination with random site disorders. In this work, a sensitive and tunable magnetic order is demonstrated in sputtered single-layer FeCoNiMnAl x films, as a function of non-magnetic Al addition, along with an unexpected exchange bias effect. Thin films of 50 nm FeCoNiMn exhibit a face-centered-cubic ( fcc ) phase, reentrant spin glass (SG) transition near 100 K, and a large exchange bias of over 500 Oe after field-cooling to 5 K. The exchange bias is increased to 930 Oe through a small addition of 5 at.% Al. Further Al addition to 12 at.% results in a body-centered-cubic ( bcc ) phase, coinciding with a large increase in the saturation magnetization, decrease of exchange bias to 50 Oe, and suppression of SG behavior. The change in magnetic order across the Al-induced structural transformation is mediated by the switching of Mn ground state from AF to FM, which is supported by first-principles calculations and experimentally confirmed via X-ray magnetic circular dichroism. These results open up new HEA strategies for explorations of novel magnetic phases.

competing exchange interactions↗

DOE OSTI2025

Large Anomalous and Topological Hall Effect and Nernst Effect in a Dirac Kagome Magnet Fe 3 Ge

Searching for Kagome magnets with novel magnetic and electronic properties has been attracting significant efforts recently. Here, the magnetic, electronic, and thermoelectric properties of Fe 3 Ge single crystals with Fe atoms forming a slightly distorted Kagome lattice are reported. It is shown that Fe 3 Ge exhibits a large anomalous Hall effect and anomalous Nernst effect. The observed anomalous transverse thermoelectric conductivity $|α^A_{xz}|$ reaches ≈4.6 A m −1 K −1 , which is larger than the conventional ferromagnets and most of the topological ferromagnets reported in literature. The first-principles calculations suggest that these exceptional transport properties are dominated by the intrinsic mechanism, which highlights the significant contribution of the Berry curvature of massive Dirac gaps in the momentum space. Additionally, a topological Hall resistivity of 0.9 µΩ cm and a topological Nernst coefficient of 1.2 µV K −1 are also observed, which are presumably ascribed to the Berry phase associated with the field-induced non-zero scalar spin chirality. These features highlight the synergic effects of the Berry phases in both momentum space and real space of Fe 3 Ge, which render it an excellent candidate for room-temperature thermoelectric applications based on transverse transport.

Kagome magnet↗

DOE OSTI2025

Nucleation and Antiphase Twin Control in Bi 2 Se 3 via Step‐Terminated Al 2 O 3 Substrates

The epitaxial synthesis of high-quality 2D layered materials is an essential driver of both fundamental physics studies and technological applications. Bi 2 Se 3 , a prototypical 2D layered topological insulator, is sensitive to defects imparted during the growth, either thermodynamically or due to the film-substrate interaction. Here, in this study, it is shown that step-terminated Al 2 O 3 substrates with a high miscut angle (3°) can effectively suppress a particular hard-to-mitigate defect, the antiphase twin. Systematic investigations across a range of growth temperatures and substrate miscut angles confirm that atomic step edges act as preferential nucleation sites, stabilizing a single twin domain. First-principles calculations suggest that there is a significant energy barrier for twin boundary formation at step edges, supporting the experimental observations. Detailed structural characterization indicates that this twin-selectivity is lost through the mechanism of the 2D layers overgrowing the step edges, leading to higher twin density as the thickness increases. These findings highlight the complex energy landscape unique to 2D materials that is driven by the interplay between substrate properties, nucleation dynamics, and defect formation, and overcoming and controlling these are critical to improve material quality for quantum and electronic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Local Thermal Conductivity Patterning in Rotating Lattice Crystals of Anisotropic Sb 2 S 3

The ability to control material heat transport properties over space and time can drive advanced functionalities in thermal management for electronics and system-on-chip, and enable thermal circuits. Despite the technological relevance, there are limited demonstrations of local thermal property control. Rotating lattice single (RLS) crystals—formed via laser-induced crystallization of an amorphous substrate—offer a novel avenue for local crystal engineering, unlocking opportunities for microscale property patterning. Here, thermal conductivity (𝜅) imaging is applied to RLS crystals of Sb2S3 to resolve microscale 𝜅 variations across patterned regions. Amorphous areas exhibit 𝜅 as low as 0.6 Wm −1 K −1 , while crystalline regions display periodic 𝜅 variations from 0.7 to over 2.5 Wm −1 K −1 . These variations correspond to changes in crystal orientation, revealing marked 𝜅 anisotropy. The crystal out-of-plane direction (c axis)—featuring van der Waals bonds—shows amorphous-like transport, whereas in-plane directions (a, b axes) exhibit 3.5x and 1.7x larger 𝜅, respectively. First-principles calculations, in excellent agreement with experiments, suggest that the in-plane anisotropy originates from expressed Sb lone pairs, which impart a corrugation along the b axis affecting bond stiffness and 𝜅. These findings demonstrate microscale control of thermal properties via laser-processed metastructures, with significant implications for next-generation thermal management.

14 SOLAR ENERGY↗