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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interpretable machine learning-guided design of Fe-based soft magnetic alloys

Here, we present a machine learning (ML) guided approach to predict saturation magnetization (𝑀 S ) and coercivity (𝐻 C ) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveal that increasing Si and B content reduces 𝑀 S from 1.81 T (DFT ≈ 2.04 T) to ≈1.54 T (DFT ≈ 1.56T) in Fe-Si-B, which is attributed to decreased magnetic density and structural modifications. Experimental validation of ML predicted magnetic saturation on Fe-1Si-1B (2.09 T), Fe-5Si-5B (2.01 T), and Fe-10Si-10B (1.54 T) alloy compositions further supports our findings. These trends are consistent with density functional theory predictions, which link increased electronic disorder and band broadening to lower 𝑀 S values. Experimental validation on selected alloys confirms the predictive accuracy of the ML model, with good agreement across compositions. Beyond predictive accuracy, detailed uncertainty quantification and model interpretability including through feature importance and partial dependence analysis reveal that 𝑀 S is governed by a nonlinear interplay between Fe content and early transition metal ratios, while 𝐻 C is more sensitive to processing conditions such as ribbon thickness and thermal treatment windows. The ML framework was further applied to Fe-Si-B/Cr/Cu/Zr/Nb alloys in a pseudoquaternary compositional space, which shows comparable magnetic properties to NANOMET (Fe 84.8 ⁢Si 0.5 ⁢B 9.4 ⁢Cu 0.8⁢ P 3.5 ⁢C 1 ), FINEMET (Fe 73.5 ⁢Si 13.5 ⁢B 9 Cu 1 ⁢Nb 3 ), NANOPERM (Fe 88 ⁢Zr 7⁢ B 4 ⁢Cu 1 ), and HITPERM (Fe 44 ⁢Co 44 ⁢Zr 7⁢ B 4 ⁢Cu 1 . Our findings demonstrate the potential of the ML framework for accelerated search of high-performance soft magnetic materials.

density functional theory↗
NASA NTRS1965

Apollo unified S-band system.

Apollo unified S-band system covering station locations, uplink and downlink spectrums, spacecraft gross parameters, theory of operation, etc

SPACE COMMUNICATION↗
DOE OSTI2023

Ga 4 C-family crystals, a new generation of star thermoelectric materials, achieved by band degeneracies, valley anisotropy, and strong phonon scattering among others

Using density functional theory combined with the Boltzmann transport equation, we uncover a new class of high-performance thermoelectric materials, i.e., supertetrahedral Ga 4 C-family materials characterized by an ultrahigh thermoelectric figure of merit (ZT), which is produced both by a large power factor and ultralow lattice thermal conductivity. The former is contributed by multiple electronic band degeneracies, flat bands and valley anisotropy, while the latter is contributed both by strong phonon scattering and low phonon group velocity. Furthermore, we find that tensile strain engineering may further suppress lattice thermal conductivity, while well retaining the multi-band degeneracies, valley anisotropy and flat bands. In addition to the band degeneracy, the scattering mechanism of the system can also dominate the power factor in the process of strain implementation. Consequently, a novel thermoelectric phenomenon, i.e., a high thermoelectric figure of merit, is observed in Ca 4 C with a ZT value larger than 4.4 under a small strain ratio (0.75%). In conclusion, our theoretical studies not only uncover a new class of high-performance thermoelectric materials integrating multiple effective mechanisms, but also establish a realistic material plateau to investigate the competitive effect of multiple factors on enhancing the thermoelectric figure of merit.

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

Single-crystalline orthorhombic GdAlGe as a rare-earth magnetic Dirac nodal-line metal

Crystal engineering is a method for discovering new quantum materials and phases, which may be achieved using external pressure or strain. Chemical pressure is unique in that it generates internal pressure perpetually to the lattice. As an example, GdAlSi from the rare-earth (𝑅) 𝑅⁢Al⁢𝑋 (𝑋=Si or Ge) family of Weyl semimetals is considered. Replacing Si with the larger isovalent element Ge creates sufficiently large chemical pressure to induce a structural transition from the tetragonal structure of GdAlSi, compatible with a Weyl semimetallic state, to an orthorhombic phase in GdAlGe, resulting in an inversion-symmetry-protected nodal-line metal. We find that GdAlGe hosts an antiferromagnetic ground state with two successive orderings, at 𝑇 N ⁢1=35K and 𝑇 N ⁢2=30K. In-plane isothermal magnetization shows a magnetic field induced metamagnetic transition at 6.2 T for 2 K. Furthermore, electron-hole compensation gives rise to a large magnetoresistance of ∼100% at 2 K and 14 T. Angle-resolved photoemission spectroscopy measurements and density functional theory calculations reveal a Dirac-like linear band dispersion over an exceptionally large energy range of ∼1.5eV with a high Fermi velocity of ∼10 6 m/s, a rare feature not observed in any magnetic topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Nanoscale modulation of flat bands via controllable charge density wave defects in 4⁢𝐻⁡𝑏−Ta⁢S 2

Electron correlation is a main driver of exotic quantum phases and their interplay. The 4H b-TaS 2 system, possessing an intrinsic heterostructure of 1T- and 1H -TaS 2 monolayers, offers a unique opportunity to control electron correlation by distorting the atomic lattice or tuning interlayer coupling. Here, we investigated intrinsically deformed charge-density waves (CDWs) in the 1T layer of 4H b-TaS 2 to elucidate and control their effects on flat bands using scanning tunneling microscopy and spectroscopy (STM/S) combined with first-principles calculations. We identified two types of CDW defects: Type 1 has structural distortion and locally suppressed flat bands, while Type 2 features an increased flat band filling factor of intact CDW structure. Density functional theory calculations indicate that a sulfur vacancy in the 1T layer distorts the CDW structure and gives rise to a Type 1, whereas a sulfur vacancy in the 1H layer reduces the interlayer charge transfer and leads to a Type 2. Furthermore, we demonstrated creating and erasing individual CDW defects via STM manipulation. Here, our findings provide a pathway to not only tune flat bands but also selectively manipulate the interaction between CDW, the atomic lattice, and interlayer coupling in strongly correlated systems with atomic precision.

Charge density waves↗
DOE OSTI2022

The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors

Abstract Half‐Heusler (hH) compounds are promising candidates for inexpensive, low‐toxicity thermoelectric materials. It is well known that engineering electronic bands with high valley degeneracy is an effective approach for enhancing the performance of thermoelectric materials, and there are several routes for achieving high valley degeneracy in hH systems. For instance, there are multiple locations in the first Brillouin zone where the valence band maximum can be found (at the Γ‐, L‐, or W‐point), and there are two competing low‐lying conduction bands at the X‐point, where the conduction band minimum is located. By converging the multiple valence band and conduction band extrema, the valley degeneracy, and hence, performance of these materials can be improved. Here, group theoretical and tight‐binding approaches, in addition to first‐principles density functional theory calculations, are used to study the chemical origins of various band extrema in both the n‐type and p‐type compounds, with particular focus on ZrNiSn and NbFeSb. Specifically, the importance of avoided crossings is explained. The results of this work can be used to better understand and develop design strategies for engineering better performing hH thermoelectrics.

Brod, Madison K.↗
DOE OSTI2024

Topological Green’s Function Zeros in an Exactly Solved Model and Beyond

The interplay of topological electronic band structures and strong interparticle interactions provides a promising path towards the constructive design of robust, long-range entangled many-body systems. As a prototype for such systems, we here study an exactly integrable, local model for a fractionalized topological insulator. Using a controlled perturbation theory about this limit, we demonstrate the existence of topological bands of zeros in the exact fermionic Green’s function and show that in this model they do affect the topological invariant of the system, but not the quantized transport response. Close to (but prior to) the Higgs transition signaling the breakdown of fractionalization, the topological bands of zeros acquire a finite “lifetime.” We also discuss the appearance of edge states and edge zeros at real space domain walls separating different phases of the system. This model provides a fertile ground for controlled studies of the phenomenology of Green’s function zeros and the underlying exactly solvable lattice gauge theory illustrates the synergetic cross pollination between solid-state theory, high-energy physics, and quantum information science.

Bollmann, Steffen↗
NASA NTRS1997

An Accurate Potential Energy Surface for H2O

We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF

Schwenke, David W.↗
NASA NTRS2019

Gravitational Changes of the Earth's Free Oscillation From Earthquakes: Theory and Feasibility Study Using GRACE Inter‐Satellite Tracking

GRACE satellites have detected regional‐scale preseismic, coseismic, and postseismic gravity changes associated with great earthquakes during the GRACE era (2002‐2017). Earthquakes also excite global‐scale transient gravity changes associated with free oscillations that may be discerned for a few days. In this study, we examine such global gravity changes due to Earth's free oscillations and quantify how they affect GRACE measurements. We employ the normal mode formalism to synthesize the global gravity changes after the 2004 Sumatra earthquake and simulate the (gravitational) free oscillation signals manifested in the GRACE K‐band ranging (KBR) measurements. Using the Kaula orbit perturbation theory, we show how GRACE inter‐satellite distances are perturbed through a complex coupling of eigenfrequencies of the normal modes with the Earth's rotation rate and the GRACE satellites' orbital frequency. It is found that a few gravest normal modes can generate range‐rate perturbations as large as 0.2 μm/s, which are comparable to actual errors of GRACE KBR ranging and accelerometer instruments. Wavelet time‐frequency analysis of the GRACE KBR residual data in December 2004 reveals the existence of a significant transient signal after the 2004 Sumatra earthquake. This transient signal is characterized by a frequency of ~0.022 mHz that could be potentially associated with the largest excitation due to the “football” mode of the Earth's free oscillation. However, the results are also affected by low‐frequency noise of the GRACE accelerometers. Improved space‐borne gravitational instrumentation may open new opportunities to study the Earth's interior and earthquakes independently from global seismological analysis.

Ghobadi-Far, Khosro↗
DOE OSTI2021

Understanding the Role of CdTe in Polycrystalline CdSe x Te 1– x /CdTe-Graded Bilayer Photovoltaic Devices

Grading of bandgap by alloying CdTe with selenium to form a CdSe x Te 1–x /CdTe-graded bilayer device has led to a device efficiency over 19%. A CdSe x Te 1–x absorber would increase the short-circuit current due to its lower bandgap but at the expense of open-circuit voltage. It has been demonstrated that adding a CdTe layer at the back of such a CdSe x Te 1–x film reduces the voltage deficit caused by the lower bandgap of absorber from selenium alloying while maintaining the higher short-circuit current. This leads to a photovoltaic device that draws advantage from both materials with an efficiency greater than either of them. In this report there is a detailed account using device data, ultraviolet photoelectron spectroscopy, electron microscopy, and first-principles density functional theory modeling is provided, which shows that CdTe acts as an electron reflector for CdSe x Te 1–x .

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Interface velocity dependent solute trapping and phase selection during rapid solidification of laser melted hypo-eutectic Al-11at.%Cu alloy

Microstructure formation of a hypo-eutectic Al-11Cu (atom percent) alloy during solidification after laser melting has been studied by transmission electron microscopy (TEM). The evolution of the solid-liquid-interface velocity, V SL , during the solidification process has been determined from direct observation by in-situ TEM. This enabled correlating V SL with development of four distinct microstructure zones. Crystal growth mode transitions from planar to cellular, cellular to dendritic, dendritic to cellular, and cellular to planar, have been observed for the accelerating solid-liquid-interface. The transition from coupled two-phase growth to the single-phase growth occurred for V SL = V a = (0.80±0.05) m/s, where V a is the velocity of absolute stability, at the onset of banded morphology grain formation. The in-situ and post-mortem TEM uniquely permitted determination of the non-equilibrium solidus for the rapidly solidifying Al-11Cu alloy. Experimental evidence for solute clustering and chemical ordering tendencies at length scales on the order of ≤ 5nm has been detected in the single-phase regions of the banded grains. The structural features of the single-phase bands have been interpreted as signatures of ‘frozen in’ configurations present in the liquid boundary layer adjacent to the growing crystal, which has a width of about 3nm. Finally, the nano-scale spatiotemporal resolution experimental TEM studies performed here provided quantitative metrics, e.g. the solidification interface velocity dependent solute concentration of the α-Al phase and the near-atomic scale structure in the single-phase bands, that are uniquely suitable for comparison with theory and model predictions for solidification microstructure development in multicomponent alloys after laser melting.

36 MATERIALS SCIENCE↗
DOE OSTI2021

2p x-ray absorption spectroscopy of 3d transition metal systems

This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculation and we discuss the wavefunction based methods, including multi-reference methods. We end the review with a discussion of the link between theory and experiment and discuss the open issues in the spectral analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Computational modeling and neutron imaging to understand interface shape and solute segregation during the vertical gradient freeze growth of BaBrCl:Eu

In this work we apply continuum models to analyze phase change, heat transfer, fluid flow, solute transport, and segregation in order to understand prior neutron imaging observations of the vertical gradient freeze growth of Eu-doped BaBrCl. The models provide a rigorous framework in which to understand the mechanisms that are responsible for the complicated evolution of interface shape and dopant distribution in the growth experiment. We explain how a transition in the solid/liquid interface shape from concave to convex is driven by changes in radial heat transfer caused by furnace design. We also provide a mechanistic explanation of how dynamic growth conditions and changes of the flow structure in the melt result in complicated segregation patterns in this system. A growth pause caused by controller lock-up is shown to result in a band of solute depletion in accordance with classical theory. However, changing flow patterns during growth result in a non-monotonic axial distribution of solute that cannot be explained by simple application of classical segregation models. We assert that the approach presented here, namely the use of rigorous models in conjunction advanced diagnostics, such as neutron imaging, provides an exciting path forward for process optimization and control, accelerating the incremental advances that have, in the past, typically relied on empiricism, experience, and intuition.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Influence of External Conditions on the Black-to-Yellow Phase Transition of CsPbI 3 Based on First-Principles Calculations: Pressure and Moisture

All-inorganic CsPbI 3 perovskite has emerged as a promising candidate for next-generation solar cells. However, owing to the poor structural stability of black phase CsPbI 3 perovskite at room temperature, it spontaneously transforms to the yellow, photoinactive, nonperovskite phase at room temperature, limiting further development of CsPbI 3 perovskite solar cells. Here, to better understand the mechanism driving such undesirable phase transformation, we examine the thermodynamics and kinetics associated with γ-to-δ phase transformation using density functional theory calculation. A solid-state nudged elastic band method was employed to find minimum energy pathways assuming a concerted solid-state phase transformation between these two phases. The gas molecules representing atmospheric (H 2 O, O 2 , and N 2 ) and inert (Ar) ambient environments, as well as applied external pressure, were considered to examine the influence of external conditions on the black-to-yellow phase transition. Our calculation reveals that, with increasing pressure, the thermodynamic driving force for converting the γ-phase to the δ-phase increases, whereas a larger activation energy must be overcome for the phase transition to occur. We also investigate the moisture-induced phase transformation with an H 2 O molecule and its dissociated species (H + /OH – ) and demonstrate that the reaction energy barriers can be significantly lowered in the presence of H 2 O or OH – . On the other hand, other nonpolar species (O 2 , N 2 , and Ar) have a negligible effect on the phase transformation kinetics, while they might reduce the thermodynamic driving force for the phase transformation and suppress the undesirable phase transformation. Our theoretical prediction could support recent observations that the γ-to-δ phase transformation occurs rapidly and catalytically in the presence of moisture, whereas in dry argon and dry oxygen atmospheres, the γ-CsPbI 3 remains stable.

14 SOLAR ENERGY↗
DOE OSTI2022

Multifunctional Cu 2 TSiS 4 (T = Mn and Fe): Polar Semiconducting Antiferromagnets with Nonlinear Optical Properties

In this work, Cu 2 TSiS 4 (T = Mn and Fe) polycrystalline and single-crystal materials were prepared with high-temperature solid-state and chemical vapor transport methods, respectively. The polar crystal structure (space group Pmn2 1 ) consists of chains of corner-sharing and distorted CuS 4 , Mn/FeS 4 , and SiS 4 tetrahedra, which is confirmed by Rietveld refinement using neutron powder diffraction data, X-ray single-crystal refinement, electron diffraction, energy-dispersive X-ray spectroscopy, and second harmonic generation (SHG) techniques. Magnetic measurements indicate that both compounds order antiferromagnetically at 8 and 14 K, respectively, which is supported by the temperature-dependent (100–2 K) neutron powder diffraction data. Additional magnetic reflections observed at 2 K can be modeled by magnetic propagation vectors k = (1/2,0,1/2) and k = (1/2,1/2,1/2) for Cu 2 MnSiS 4 and Cu 2 FeSiS 4 , respectively. The refined antiferromagnetic structure reveals that the Mn/Fe spins are canted away from the ac plane by about 14°, with the total magnetic moments of Mn and Fe being 4.1(1) and 2.9(1) μ B , respectively. Both compounds exhibit an SHG response with relatively modest second-order nonlinear susceptibilities. Density functional theory calculations are used to describe the electronic band structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Carrier and Phonon Dynamics in Multilayer WSe 2 Captured by Extreme Ultraviolet Transient Absorption Spectroscopy

Carrier and phonon dynamics in a multilayer WSe2 film are captured by extreme ultraviolet (XUV) transient absorption (TA) spectroscopy at the W N 6,7 , W O 2,3 , and Se M 4,5 edges (30–60 eV). After the broadband optical pump pulse, the XUV probe directly reports on occupations of optically excited holes and phonon-induced band renormalizations. Here, when compared with density functional theory calculations, XUV transient absorption due to holes is identified below the W O 3 edge whereas signals at the Se M 4,5 edges are dominated by phonon dynamics. Therein, 0.4 ps hole relaxation time, 1.5 ps carrier recombination time, and 1.7 ps phonon heating time are extracted. The acquisition of hole and phonon-induced signals in a single experiment can facilitate the investigation of the correlations between electron and phonon dynamics. Furthermore, the simultaneous observation of signals from different elements can be further extended to explore photochemical processes in multilayers and alloys, thereby providing key information for their applications in electronics, photocatalysts, and spintronics.

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

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of the hydrogen atoms. Despite numerous previous studies, a comprehensive understanding of the nuclear quantum effects (NQEs) on the electronic structure of water and ice at finite temperatures remains elusive. Here, we utilize molecular simulations that harness efficient machine-learning potentials and many-body perturbation theory to assess how NQEs impact the electronic bands of water and hexagonal ice. By comparing path-integral and classical simulations, we find that NQEs lead to a larger renormalization of the fundamental gap of ice, compared to that of water, ultimately yielding similar bandgaps in the two systems, consistent with experimental estimates. Our calculations suggest that the increased quantum mechanical delocalization of protons in ice, relative to water, is a key factor leading to the enhancement of NQEs on the electronic structure of ice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗