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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Suppression of phase separation in AlGaInAs compositionally graded buffers for 1550 nm photovoltaic converters on GaAs

We investigate strategies to suppress phase separation and reduce threading dislocation density (TDD) in AlGaInAs compositionally graded buffers (CGBs) that span the lattice constant range from GaAs to InP. Combining the results from high resolution x-ray diffraction, cathodoluminescence, transmission electron microscopy, and photovoltaic device measurements, we correlate the choices of epitaxial growth conditions with the defect structure of the CGBs and subsequent device performance. Both the use of substrates with high misorientation off (100) toward the (111)A plane and Zn doping instead of Si doping are shown to suppress phase separation and reduce TDD. We demonstrate a 0.74 eV GaInAs device grown on a GaAs substrate offcut 19.5° toward (111)A using a Zn-doped AlGaInAs CGB with TDD = 3.5 ± 0.2 × 10 6 cm -2 that has a bandgap-open circuit voltage offset of only 0.434 V measured under the AM1.5G solar spectrum. We characterized this device under high-intensity irradiance from a 1570 nm laser and measured a 31.9% peak laser power conversion efficiency at 3.6 W/cm 2 irradiance. These results provide a roadmap to the manufacture of laser- and thermal-power conversion devices with the performance and cost-effectiveness needed to drive adoption of these technologies at scale.

14 SOLAR ENERGY↗
DOE OSTI2024

Realignment and suppression of charge density waves in the rare-earth tritellurides 𝑅⁢Te 3 (𝑅 = La, Gd, Er)

The rare-earth tritellurides have a rich phase diagram that includes charge density waves (CDWs), superconductivity, and magnetic order, offering a platform to study the interplay between these phases on a square-net system. Prior studies have shown that defects can affect the CDW characteristics in these materials, yet coupling between the CDW order and the underlying microstructure has not been studied at the nanoscale. Here we use scanning transmission electron microscopy at cryogenic temperatures to directly visualize the effects of defects on the CDW order and provide a spatially resolved microscopic correlation between the CDW transition and structural defects. Here, we show that in the presence of extended defects, such as dislocations and stacking faults, the weak orthorhombicity of the rare-earth tritellurides is lost and the material becomes pseudotetragonal. Since the orthorhombicity acts as a symmetry breaking field for the CDW transitions in rare-earth tritellurides, the presence of these extended defects modulates the energetics of the CDWs and suppresses the ground-state CDW phase at low temperature.

Charge density waves↗
DOE OSTI2024

Phase Pattern Formation in Grain Boundaries

Here, in this Letter, we derive conditions that predict the existence of two-phase periodic-pattern grain boundary structures that are stable against coarsening. While previous research has established that elastic effects can lead to phase pattern formation on crystal surfaces, the possibility of stable grain boundary structures composed of alternating grain boundary phases has not been previously analyzed. Our theory identifies the specific combination of grain boundary and materials properties that enable the emergence of patterned grain boundary states and shows that the dislocation content of grain boundary phase junctions, absent in surface phenomena, weakens the stability of the patterned structures. The predictions of the theory are tested using a model copper grain boundary that exhibits multiple phases and two-phase pattern formation. We discuss how, similarly to surfaces, elastic effects associated with grain boundary phase junctions have profound implications for how grain boundary phases transform.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Stability and Mobility of Disconnections in Solute Atmospheres: Insights from Interfacial Defect Diagrams

This Letter explores the stability of disconnections (step-dislocation defects) at grain boundaries in binary alloys. We introduce interfacial defect diagrams, derived from atomistic simulations and segregation theory, to predict the stability of disconnections in the temperature-solute concentration phase space and relate it to governing segregation mechanisms. These diagrams reveal multiple stability regimes influenced by solute-induced clustering and pinning effects impacting the thermal migration of disconnections and offering insights into their thermodynamics and kinetic properties.

Crystal structure↗
DOE OSTI2024

Ultimate compressive strength and severe plastic deformation of equilibrated single-crystalline copper nanoparticles

Mechanical properties and deformation mechanisms of defect-free copper nanoparticles are investigated by combining experiments with atomistic simulations. The compressive strength of the particles increases with decreasing size and tends to saturate near the theoretical strength in the small-size limit. In this limit, the intrinsic size dependence of the strength is governed by the stochastic nature of dislocation nucleation near the particle surface. The particle deformation process evolves from the initial strain softening to strain hardening as the particle accumulates residual damage. The normalized strength-size relation for Cu is compared with those for Au, Ni, and Pt. The lack of universal behavior among the four FCC metals is discussed. Heavily deformed Cu nanoparticles develop polycrystalline structures and change the lattice orientation from [111] to [110]. The experiments and simulations reveal the twinning mechanism of the lattice rotation leading to the new grain formation.

36 MATERIALS SCIENCE↗
NASA NTRS1965

Cosmic chemistry.

Chemical nature and origin of solid particles formed in primordial solar nebula, examining growth mechanism based on screw dislocations present in preplanetary nebula

INTERPLANETARY DUST↗
DOE OSTI2025

Selenium Migration and Local Structures in Cu‐Doped CdSeTe Solar Cells after Aging

Selenium grading plays a critical role in state-of-the-art Cadmium Telluride photovoltaic cells by enhancing long-wavelength absorption and extending minority carrier lifetimes —key to enabling the current performance record of 23.08%. However, very little is understood about selenium motion. In this study, a comprehensive, multimodal, and multiscale approach is employed to investigate Se migration and local structural changes in copper (Cu)-doped CdSeTe solar cells subjected to accelerated stress. X-ray fluorescence (XRF) microscopy shows unexpected levels of Se diffusion after 500 h under heat (75°C) and light (0.8 suns, 80 mW/cm 2 ), suggesting the coexistence of fast and slow diffusion channels even at low temperatures, with unexpectedly low activation energies (<0.85 eV). X-ray Absorption Near Edge Structure (XANES) analysis indicates a preferential migration of Se atoms to anionic lattice sites and a reduction in Se-Cl co-passivation at Te-terminated dislocation cores. Furthermore, these findings point to a reconfiguration of Se local environments and highlight the potential role of extended structural defects in enabling Se transport at low temperatures. Additionally, XANES results suggest that the presence of metallic Cu across the absorber layer may contribute to back-contact degradation and reduced hole density in both fresh and aged devices.

14 SOLAR ENERGY↗
DOE OSTI2025

AI‐Driven Defect Engineering for Advanced Thermoelectric Materials

Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient, and thermal conductivity, which are further complicated by the presence of defects. This review explores how artificial intelligence (AI) and machine learning (ML) are transforming thermoelectric materials design. Advanced ML approaches including deep neural networks, graph-based models, and transformer architectures, integrated with high-throughput simulations and growing databases, effectively capture structure-property relationships in a complex multiscale defect space and overcome the “curse of dimensionality”. This review discusses AI-enhanced defect engineering strategies such as composition optimization, entropy and dislocation engineering, and grain boundary design, along with emerging inverse design techniques for generating materials with targeted properties. Finally, it outlines future opportunities in novel physics mechanisms and sustainability, highlighting the critical role of AI in accelerating the discovery of thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic Excitation‐Driven β‐Ga 2 O 3 Metastability Transformation and Self‐Organization Mechanism: β→κ/γ/δ Phases

Here, irradiation-driven multiphase self-organization presents emergent opportunities for the customization of nanoscale engineering properties, dynamically tuning strain-field distributions and interfacial electronic structures. Responding to intense electronic excitation-induced energy deposition, the dominant phase transformations, with varying Gibbs free energy $Δ,G^o_f$ are confirmed as β → κ → γ → δ that are located in specific microregions for Gallium (III) oxide (Ga 2 O 3 ), as follows: (i) Surface-localized interstitial accumulation under compressive stress triggers β → δ via semi-coherent interface formation. (ii) Tensile stress within latent tracks drives vacancy-mediated oxygen layer truncation (4/12 periodicity along ⟨0001⟩), stabilizing coherent 4H (ABCB) κ and 3C (ABC) β (ABC) interfaces through strain-compensated octahedral distortion. (iii) Screw dislocation-mediated lattice relaxation induces β → γ via cation disordering (Ga 3+ occupancy at β-interstitial sites), forming metastable spinel γ with mixed occupancy across 16d/8a Wyckoff sites. Irradiation-driven β-Ga 2 O 3 →κ/γ/δ transitions, as mechanistically revealed via inelastic thermal spike (i-TS) calculations and molecular dynamics simulations, induce defect-mediated nonlinear photoresponse, critical for optoelectronic engineering.

Han, Xinqing [Shandong Univ., Jinan (China)]↗
DOE OSTI2025

Atomic‐Scale Mechanisms of Nucleation and Stabilization in CuCrO 2 and CuFeO 2 Delafossite Thin Films on Al 2 O 3

Abstract Delafossite thin films exhibit a range of intriguing physical properties derived from their layered structure, which consists of alternating noble metal ( A + ) and ( B O 2 − ) sublayers in an AB O 2 stoichiometry. The integration of these properties into functional devices requires the successful epitaxial growth of delafossites as thin films on appropriate substrates. Unfortunately, their unique lattice geometry complicates growth, as different delafossites display variable behavior on the same substrate, often unrelated to lattice mismatch. This suggests the presence of yet unidentified stabilization mechanisms that enable the selective growth of certain delafossites, allowing them to be grown either as films themselves or to be used as buffer layers for subsequent deposition. In this study, advanced scanning transmission electron microscopy (STEM) is employed to investigate the nucleation mechanisms governing the stable growth of Cu‐based delafossites on Al 2 O 3 , specifically CuCrO 2 and CuFeO 2 thin films synthesized via molecular‐beam epitaxy. These findings reveal that a combination of a misfit dislocation network at the interface and monolayer‐deep chemical intermixing effectively relieves lattice mismatch strain. This mechanism, which differs fundamentally from that observed in Pd‐based delafossites, provides key insights into the controlled epitaxy of delafossite materials.

Scheid, Anna [Max Planck Institute for Solid State↗
DOE OSTI2025

Deformation Behaviors in Single BCC‐Phase Refractory Multi‐Principal Element Alloys under Dynamic Conditions

The mechanical behavior and microstructural evolution of a BCC-phase NbTaTiV refractory multi-principal element alloy (RMPEA) is studied over a wide range of strain rates (10 −3 to 10 3 s −1 ) and temperatures (room temperature to 850 °C). The mechanical property of present RMPEA shows less strain-rate dependence and strong resistance to softening at high temperatures. Under high strain-rate loading, the formation of thin type-I twins is observed, which could lead to an increase in strain-hardening rates. However, this hardening mechanism competes with adiabatic heating effects, resulting in the deterrence of strain-hardening behaviors. In contrast, substantial strain-hardening occurs at cryogenic temperatures due to the formation of twins, which act as stronger barriers to dislocation motion and interact with each other. To further understand the different strain-hardening behaviors, density functional theory (DFT) calculations predict relatively low stacking fault energies and high twinning stress for the NbTaTiV RMPEA.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Self‐Lubricating Tribo‐Catalytic Activity of 2D High Entropy Alloy Nanoflakes

High Entropy Alloys (HEAs) have garnered attention due to their remarkable tribological attributes. Predominantly, failure mechanisms in HEAs emanate from stress‐induced dislocations, culminating in crack propagation and film delamination. In this study, we report on the synthesis of 2D HEA of (MoWNbTaV) 0.2 S 2 which facilitates shear‐induced energy dissipation at sliding interfaces. The ball‐on‐disk tribological investigations demonstrate unprecedentedly low average coefficients of friction (0.076) and wear rates (10 −9 mm 3 (N∙m) −1 ) under high contact pressures (0.936 GPa) within ambient conditions. Employing multi‐scale characterizations alongside molecular dynamic simulations, we elucidate that the presence of the HEA triggers tribocatalytic activity under high contact pressures emerging as a pivotal factor in extending lubricant lifespan during tribological tests. The resilient lubriciousness coupled with the facile spray coating methodology of (MoWNbTaV) 0.2 S 2 in ambient environments paves the way for the development of a new class of solid lubricants based on 2D HEA.

2D solid lubricant↗