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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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121 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Physicochemical investigation of NiAl with small molybdenum additions

Specimens of four cast NiAl alloys, three of them containing 0.5, 1.0 and 1.5 at. % Mo., were homogenized for 10, 10, and 140 hr at 1373, 1523 and 1273 K, respectively, then kept at 1073, 1173 and 1323 K for 60, 120 and 3 hr, respectively, and quenched in icy water. The precipitation of a metastable Ni3Mo phase was observed at temperatures between 1073 and 1523 K. Molybdenum substituted for nickel was found to inhibit the lattice disordering in NiAl at 1073 and 1523 K.

Troshkina, V. A.↗
DOE OSTI2026

Nitrogen p-type doping in polycrystalline zinc selenide telluride films

Nitrogen-doped zinc selenide telluride (N:ZnSe x Te 1−x ) is of interest because it is one of the widest-gap II–VI semiconductors that can still be doped p-type with reasonably high hole concentrations. We sputter deposit N:ZnSe x Te 1−x films, varying Se/(Se + Te), or x, from 0 to 0.7, N 2 flow rate from 0.25 to 0.75 sccm, and substrate temperature from 250 to 370 °C. Increasing x from 0 to 0.39 at the optimal temperature of 370 °C and N 2 flow rate of 0.5 sccm leads to 1.3 atomic % nitrogen incorporation and wurtzite phase stabilization. Such doping and alloying increases hole concentration from 3 × 10 18 cm −3 to 3 × 10 19 cm −3 , although mobility drops from 0.4 to 0.02 cm 2 V −1 s −1 . Our sputtered N:ZnSe 0.38 Te 0.62 has an absorption onset 0.1 eV greater than the ZnTe value of 1.87 eV. Increasing x from 0 to 0.51 enhances transmittance by moving absorption onset from 1.87 to 2.11 eV with diminished band gap bowing likely due to disorder, and increases the work function from 5.12 to 5.42 eV. This combination of tunable properties makes sputtered N:ZnSe x Te 1−x desirable for transparent p-type contacts in polycrystalline Cd(Se,Te) optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

Investigation of Stacking Fault and Antiphase Boundary Segregation in Ni-Based Superalloys Using Density Functional Theory

Ni-base superalloys have a long history of use in jet turbine engines, and efforts to improve their performance in that application are ongoing. It is known that the precipitation of the Ni3Al γ' phase within the disordered FCCγ phase strengthens the overall material. However, in the high-temperature environment found inside a turbine engine during operation, creep can cause the γ' phase to transform to different, weaker phases along stacking faults, leading to a deterioration of performance. In the γ' phase one mode of creep deformation is the formation of stacking fault ribbons, which consist of intrinsic stacking faults further shearing into antiphase boundaries (APBs). It is also known that certain alloying additions exhibit segregation to stacking faults. If segregating elements could be identified which segregate to the intrinsic stacking fault, but not to the APB, the inclusion of such elements could lead to improved creep strength in these alloys. To investigate this possibility, a density functional investigation of the segregation of W, Mo and Cr to both a superlattice intrinsic stacking fault (SISF) and an APB was performed. It was found that W, Mo and Cr all exhibit segregation to the SISF. In contrast, for the APB, Cr was either energy-neutral, or segregates, depending on the presence of additional nearby Cr, or on the specific lattice site upon which it was placed, while Mo and W did not segregate. Because W and Mo segregate to the SISF but not to the APB, the inclusion of these elements could provide a degree of protection against creep-related deterioration.

Good, Brian S.↗
DOE OSTI2024

Artificial-Intelligence Aided Design and Synthesis of Novel Layered 2D Multi-Principal Element Materials for Energy Storage (Final Report)

This DOE-EPSCoR project aimed to predict, synthesize, and characterize novel layered two-dimensional (2D) high-entropy materials (HEMs). These 2D-HEMs, composed of multiple principal elements in nearly equal concentrations, are distinct from traditional 2D materials (typically containing two or three elements) and conventional alloys (dominated by a single primary element with minor secondary additions). Their unique structural and compositional features enable significant lattice strain accommodation, resulting in enhanced electrode performance and potential applications in catalysis, hydrogen storage, sensing, quantum information technologies, and flexible electronics. The research focused on addressing four fundamental questions: (i) What combinations of elements can form stable and synthesizable 2D-HEMs? (ii) What mechanisms drive the stability and synthesizability of crystalline single-phase 2D-HEMs? (iii) How do local chemical disorder and defects influence the macroscopic electronic and mechanical properties? and (iv) What charge storage mechanisms are active in selectively synthesized 2D-HEMs for battery and supercapacitor electrode applications? To achieve these goals, the project employed an integrated theory-experiment approach, incorporating high-throughput first-principles calculations, theoretical modeling, data mining, experimental synthesis, and advanced characterization techniques. The advanced computing resources and state-of-the-art experimental characterization facilities at Oak Ridge National Laboratory (ORNL) were leveraged through collaboration. Beyond scientific advancements, the project contributed to workforce development. Two postdoctoral researchers and three graduate students at the University of Maine were trained through co-advising by ORNL scientists and collaborative interactions, strengthening their expertise in cutting-edge materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A first principles approach for determining solute effect on electrical resistivity of Aluminum solid solution

There are no general approaches for predicting the effect of solutes on electrical resistivity changes in aluminum (Al) solid solutions. Here, we introduce a first principles-based approach for predicting temperature-dependent electrical resistivity of Al solid solutions. A combination of electronic structure methods was applied to calculate electronic scattering effects on chemical disorder and temperature induced atomic vibrations or phonons. Our calculations are validated by contrasting experimental resistivity measurements for two elements in Al solid solution: at 0.3 at. % concentration, Sn (an sp-valence solute) increases the residual resistivity by 0.2 μΩ·m, whereas Zr (a d-valence solute) causes a 2.5 μΩ·m increase. This trend may deviate for solute elements in Al that form semiconductors in pure state, like Si. Our findings provide an understanding of the role of valence electron character of solute atoms in determining electrical resistivity of Al alloys.

Samolyuk, German [ORNL] (ORCID:0000000168778255)↗
NASA NTRS2024

Martensitic Phase Transition in Complex NiTi-Based Shape Memory Alloys from First-Principles Calculations

Recent rapid progresses in physics theory and computational power have made it possible to accurately predict the phase transitions and martensitic transition temperatures (MTTs) in shape memory alloys (SMAs) from first principles. However, previously theory and calculations [1-4] were applied only to study highly ordered stoichiometric binary alloys such as NiTi, PdTi and NiHf. Here we report on our recent first-principles investigations [5,6] on Ni 0.5 Ti 0.5-x Hf x and Pd x Ni 0.5-x Ti 0.5 ternaries and off-stoichiometric NiTi, and the predicted martensitic phase transitions in these complex SMAs are in good agreement with experimental findings. In particular, the calculated MTTs for all these compositions are within 100 K compared with the corresponding measured data, and our results also reveal the origin of the striking asymmetry in MTT of the off-stoichiometric NiTi near equiatomic compositions. We will address various techniques to overcome the difficulty encountered in studying ternaries and off-stoichiometic binaries associated with disorder and/or much lowered symmetry. Our theoretical approach is expected to be a broadly applicable and predictive theory for designing complex SMAs with desirable properties. References: [1] J. B. Haskins, A. E. Thompson, and J. W. Lawson, Phys. Rev B 94 , 214110 (2016). [2] J. B. Haskins and J. W. Lawson, J. App. Phys. 121 , 205103 (2017). [3] J. B. Haskins, H. Malmir, S. J. Honrao, L. A. Sandoval, and J. W. Lawson, Acta Materialia 212 , 116872 (2017). [4] Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 106 , L140102 (2022). [5] Z. Wu, H. Malmir, O. Benafan, and J. W. Lawson, Acta Materialia 261 , 119362 (2023). [6] Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 108 , L140103 (2023).

Zhigang Wu↗
DOE OSTI2024

As‐Doped Polycrystalline CdSeTe: Localized Defects, Carrier Mobility and Lifetimes, and Impact on High‐Efficiency Solar Cells

Abstract The efficiency potential for single‐junction photovoltaics (PV) is described by the detailed balance model, which requires the elimination of nonradiative recombination and perfect minority carrier collection. Improvements in GaAs, Si, and perovskite PV follow this model. It might be more complex for CdTe, a leading thin‐film PV technology. While lifetime, passivation, and doping goals for 25% efficient CdTe solar cells are largely reached, voltage is ≈20% below the detailed balance limit. Why is that? In Se‐alloyed CdSe x Te 1‐x (Se is required for >20% efficiency) additional losses can occur due to electrostatic and bandgap fluctuations and due to electronic trap states. To understand mechanisms limiting CdSeTe solar cell performance and to suggest improvements, carrier dynamics, and transport in CdSe x Te 1‐x with variation in Se composition and as doping is analyzed. It is shown that trapping, likely due to anion‐site defects and their complexes, is correlated with low charge carrier mobility of 0.1–0.6 cm 2 (Vs) −1 . Even with 1000 ns charge carrier lifetimes, carrier diffusion length is less than the absorber thickness, reducing efficiency to ≈23%. Device simulations are used to analyze the performance of CdSe x Te 1‐x solar cells; thermodynamic models are not sufficient for absorbers with electronic disorder and trapping.

14 SOLAR ENERGY↗
DOE OSTI2024

Unconventional fieldlike spin torques in CrPt 3

The topological semimetal CrPt 3 has potential for generating unconventional spin torques due to its ferrimagnetic ordering, topological band structure, and high anomalous Hall effect. CrPt 3 exhibits ferrimagnetic behavior only in its chemically ordered phase and is paramagnetic in its chemically disordered phase. By controlling the growth and annealing temperatures, we prepare epitaxial films of both chemically ordered and chemically disordered phases of CrPt 3 , allowing us to investigate the effect of magnetic ordering on unconventional-torque generation. We use angle-dependent spin-torque-ferromagnetic-resonance and second-harmonic Hall measurements to probe the spin torques generated from epitaxial CrPt 3 in CrPt 3 /Cu/Ni 81 ⁢Fe 19 heterostructures. With current applied along specific directions with respect to the crystal order, we reveal unconventional spin torques in both ordered and disordered films. When current flows parallel to the [$1\bar{1}1$] and [ $\bar{1}11$] directions, we observe an unconventional fieldlike torque that is opposite in sign for the two directions. Finally, our calculations reveal that this unconventional torque originates from an indirect nonlocal spin-orbit torque due to spin scattering at the CrPt 3 /Cu interface, in addition to symmetry breaking at this interface.

ferromagnetic resonance↗
DOE OSTI2025

Electronic, magnetic, and structural properties of V2CoAl: Experimental and computational study

Here, we present results of combined experimental and computations study of V2CoAl, a Heusler alloy that exhibits nearly perfect spin-polarization. Our calculations indicate that this material maintains a high degree of spin-polarization (over 90%) in the wide range of lattice parameters, except at the largest considered unit cell volume. The magnetic alignment of V2CoAl is ferrimagnetic, due to the antialignment of the magnetic moments of vanadium atoms in their two sublattices. The calculated total magnetic moment per formula unit is nearly integer at the optimal lattice parameter and at the smaller volumes of the unit cell, but it deviated from the integer values as the unit cell expands. This is consistent with the calculated variation in the degree of spin polarization with lattice constant. The expected ferrimagnetic behavior has been observed in the arc-melted V2CoAl sample, with a Curie temperature of about 80 K. However, the saturation magnetization is significantly smaller than the theoretical prediction of ∼2 μB/f.u., most likely due to the observed B2-type atomic disorder. The samples exhibit metallic electron transport across the measurement range of 2 K to 300 K.

Kharel, Parashu (ORCID:0000000171330718)↗
DOE OSTI2025

Inversion of dislocation-impurity interactions in α -Fe under magnetic state changes

Here, in this work, we investigate the dislocation-impurity interaction energies and their profiles for various 3d elements —V, Cr, Mn, Cu, Ni, and Co —in and around 1/2 $\langle111\rangle$ screw dislocations in α -Fe using ab initio methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that (1) magnetic effects are large compared to size misfit effects of substitutional impurities, and (2) dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Regulating the surface Pt coordination environment in the PtN overlayers on PtCuN hollow nanospheres for efficient oxygen reduction reaction

Engineering the surface Pt coordination environment is a promising strategy for promoting the kinetically sluggish oxygen reduction reaction (ORR) on Pt-based catalysts. Here, in this study, we achieve the compressive strain effect and electronic effect by Cu and N co-doping to synthesize the PtCuN hollow nanospheres with PtN overlayers (PtCuN@PtN HNSs) using a facile solvothermal synthesis. Electrochemical investigations show that the constructed disordered Pt–N coordination structures effectively facilitate the ORR and stabilize Pt atoms in the compressed lattice, whereas an excessive N-doping can lead to the formation of a structurally unstable Pt nitride phase. Theoretical analyses confirm that the oxygen reduction kinetics on the compressed PtN overlayers are regulated by a synergistic effect resulting from N-doping and lattice compression, circumventing the traditional linear scaling relationships (LSR). The optimized PtCuN@PtN HNSs, with the composition of PtCu 0.29 N 1.1 , demonstrate an area-specific activity of 1.98 mA cm –2 and a mass-specific activity of 1.81 A mg Pt –1 .

36 MATERIALS SCIENCE↗
NASA NTRS2016

Levitation Technology in International Space Station Research

The International Space Station (ISS) is a unique multidisciplinary orbiting laboratory for science and technology research, enabling discoveries that benefit life on Earth and exploration of the universe. ISS facilities for containerless sample processing in Materials Science experiments include levitation devices with specimen positioning control while reducing containment vessel contamination. For example, ESA's EML (ElectroMagnetic Levitator), is used for melting and solidification of conductive metals, alloys, or semiconductors in ultra-high vacuum, or in high-purity gaseous atmospheres. Sample heating and positioning are accomplished through electromagnetic fields generated by a coil system. EML applications cover investigation of solidification and microstructural formation, evaluation of thermophysical properties of highly reactive metals (whose properties can be very sensitive to contamination), and examination of undercooled liquid metals to understand metastable phase convection and influence convection on structural changes. MSL utilization includes development of novel light-weight, high-performance materials. Another facility, JAXA's ELF (Electrostatic Levitation Furnace), is used to perform high temperature melting while avoiding chemical reactions with crucibles by levitating a sample through Coulomb force. ELF is capable of measuring density, surface tension, and viscosity of samples at high temperatures. One of the initial ELF investigations, Interfacial Energy-1, is aimed at clarification of interfacial phenomena between molten steels and oxide melts with industrial applications in control processes for liquid mixing. In addition to these Materials Science facilities, other ISS investigations that involve levitation employ it for biological research. For example, NASA's "Magnetic 3D Culturing and Bioprinting" investigation uses magnetic levitation for three-dimensional culturing and positioning of magnetized cells to generate spheroid assemblies for biomedical applications. Levitation is also used as a modeled microgravity ground analog in the NASA OsteoOmics ISS investigation, which tests whether magnetic levitation accurately simulates microgravity conditions by studying gravitational regulation of osteoblast and osteoclast genomics and metabolism. Elucidating the cellular mechanisms of bone loss in microgravity contributes to the understanding of bone loss in medical disorders on Earth, which may lead to development of preventive or therapeutic countermeasures. Thus, the ISS state-of-the-art laboratory offers various levitation capability platforms with applications for innovative research in Materials and Life Sciences disciplines, with benefits for humanity.

Guinart-Ramirez, Y.↗
DOE OSTI2026

A new interatomic potential for mixed Mg-Al-Ga-In spinels

While density functional theory (DFT) has become the de facto approach for accurate simulation of materials at the atomic scale, there are many aspects of materials that are simply out of reach of DFT methods. In particular, finite temperature properties such as diffusivities, the structure and properties of grain boundaries and interfaces, and the study of defect properties in complex alloys are computationally challenging for DFT methods. Recently, a new class of spinels in which three cations order over two sublattices was discovered. In order to predict the properties of these types of structures, classical potentials are a must. Here, in this work, we derive a new classical potential for Mg-bearing spinels in which the B cations are Al, Ga, and/or In. The potential does well in describing the DFT energetics of various spinel structures as a function of chemistry and inversion. In particular, it reproduces the thermodynamically favorable MgAlGaO 4 structure while correctly predicting that neither MgAlInO 4 nor MgGaInO 4 are stable. Further, it reproduces physical trends in elastic properties as compared against experiment.

36 MATERIALS SCIENCE↗