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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Effect of cold forging on the microstructure and corrosion behavior of type 316L stainless steel in molten FLiNaK salt

Here, the effect of cold forging on the microstructure and corrosion behavior of 316L stainless steel (SS) in molten salt was investigated. Static corrosion experiments were performed in FLiNaK (LiF-NaF-KF: 46.5–11.5–42 mol.%) at 600 °C for 50 h in a glove box. The results show that cold forging gives rise to enhanced corrosion of 316L SS in molten fluoride salt due to the increase of crystallographic defects. Based on the potentiodynamic polarization results, the corrosion current density of 50 % cold-forged 316L SS is about 2.1 times larger than that of the as-received 316L SS in molten FLiNaK salt at 600 °C.

316L stainless steel↗
DOE OSTI2026

In Situ High-Temperature Ultrafast Electron Diffraction through Integrated Furnace and MEMS Platforms

Temperature fundamentally governs phase stability, defect evolution, and transport behavior in materials. Despite its central role, direct measurements of structural evolution at elevated temperatures on ultrafast timescales have remained limited. Here, we report the design, integration, and validation of 2 complementary in situ heating platforms that substantially extend the thermal operating range of ultrafast electron diffraction (UED). A compact furnace-type heating stage enables stable diffraction measurements from room temperature to 800 K with ±0.1 K stability under ultrahigh vacuum, achieved through multi-sensor feedback control, dual air-cooling channels, and a thermally isolated motion stage. In parallel, a microelectromechanical system (MEMS)-based heating platform provides rapid thermal response and access to extreme temperatures ≥1,373 K with ±0.1 K stability over hundreds-micrometer regions while supporting simultaneous electrical biasing for electrothermal coupling studies. Absolute temperature calibration is established using diffraction-based thermometry via aluminum lattice expansion and independently validated through in situ melting of bismuth thin films. UED measurements further reveal pronounced temperature-dependent nonequilibrium lattice dynamics in bismuth, including modifications to electron–phonon coupling and Debye–Waller behavior, as well as enhanced ultrafast diffuse scattering in aluminum at elevated temperatures. Together, these developments establish a practical framework for quantitative, time-resolved studies of temperature-driven kinetics and nonequilibrium structural dynamics under extreme thermal environments.

Bai, Qianqian [Chinese Academy of Sciences (CAS), ↗
DOE OSTI2025

Direct observation of oxygen vacancy ordering evolution in cerium oxide at varying concentrations via high-resolution transmission electron microscopy

Under illumination by a 300 keV electron beam, oxygen vacancy ordering structures are induced within cerium oxide grains. Here, our high-resolution transmission electron microscopy (HRTEM) study, supported by image simulation, reveals the evolution of these structures as vacancy concentration increases. The observed fluorite-type superlattice structures are identified as CeO 1.825 , CeO 1.75 , Ce 2 O 3 , displaying a gradient in oxygen vacancy concentration moving away from the grain surface. Correspondingly, the structural sequence transitions from Ce 2 O 3 to CeO 1.75 and then to CeO 1.825 . Without the constraints of surrounding grains, fluorite-type Ce 2 O 3 nanocrystals show a preference for transformation into an A-type trigonal structure. Notably, at temperatures up to 200°C, only the perfect fluorite structure is observed. Structural models were validated through both [110] and [001] projections. Our findings further confirm lattice expansion associated with local oxygen vacancy enrichment, which can be compensated by the formation of stacking faults, where a {111} oxygen plane is lost at defect sites.

Cerium oxide↗
DOE OSTI2025

Automated imaging of the annihilation of a transverse domain wall in patterned magnetic thin films

Imaging the magnetic domain wall behavior in patterned thin films under external stimuli can enable understanding the underlying energy landscape and the role of local microstructure and defects. We present an automated workflow for in situ Lorentz transmission electron microscopy to image magnetic domain walls at the nanometer length scale and at a time resolution in the sub-millisecond regime—the latter of which is limited by the speed of the available camera. Our workflow is modular and can be broadly applied to various types of in situ experiments, taking us a step closer to the future of autonomous imaging of nanomagnetic films with electron microscopy. Using our workflow, we show the transformation of a transverse domain wall with sub-millisecond time resolution under the application of an in situ transverse magnetic field, a study of whose dynamics are essential in the design of future domain wall mediated spintronic device applications.

Algebraic topology↗
DOE OSTI2026

Spectro-Microscopic Analysis of Soot Particle Composition and Source Attribution

Ambient soot particles significantly impact Earth’s radiative balance, human health, and atmospheric visibility. Their microstructural properties depend on formation and aging mechanisms, which vary by emission source and atmospheric processes. Hence, accurately identifying sources of soot enhances our understanding of their physicochemical properties and atmospheric implications. This study used a multi-modal approach to characterize and attribute sources of submicron soot particles collected in Israel during new particle formation events, biomass burning episodes, and background atmospheric conditions. Synchrotron-based X-ray microscopy was used to map soot (elemental carbon), organic carbon, and inorganic species. Implemented atomic force microscopy showed highly diverse phase states, with soot consistently exhibiting a solid-like phase. Automated µ-Raman analysis was subsequently performed on ~690 particles, identifying three soot classes based on spectral features corresponding to the "Defect" (D) and "Graphite" (G) bands of soot. We applied two-peak and five-peak fitting approaches to deconvolute the “Defect” peaks (D1, D2, D3, and D4) and G band from average Raman, revealing varying degrees of graphitic order. The degree of graphitic order was determined from metrics such as the D3 peak area, often observed when soot was internally mixed with organic material. Raman spectral features, along with temporal variations in particle classes contributions, suggest that Particle Type 1 corresponds to traffic related soot and Particle Type 2 to less graphitic soot from biomass burning, while Particle Type 3 is associated with more heterogeneous particulate representative of soot-OC mixtures emitted during new particle formation and biomass burning episodes.

Rivera-Adorno, Felipe (ORCID:0000000273557999)↗
DOE OSTI2024

Rhizobial Secretion of Truncated Exopolysaccharides Severely Impairs the Mesorhizobium-Lotus Symbiosis

The symbiosis between Mesorhizobium japonicum R7A and Lotus japonicus Gifu is an important model system for investigating the role of bacterial exopolysaccharides (EPS) in plant-microbe interactions. Previously, we showed that R7A exoB mutants that are affected at an early stage of EPS synthesis and in lipopolysaccharide (LPS) synthesis induce effective nodules on L. japonicus Gifu after a delay, whereas exoU mutants affected in the biosynthesis of the EPS side chain induce small uninfected nodule primordia and are impaired in infection. The presence of a halo around the exoU mutant when grown on Calcofluor-containing media suggested the mutant secreted a truncated version of R7A EPS. A nonpolar ΔexoA mutant defective in the addition of the first glucose residue to the EPS backbone was also severely impaired symbiotically. Here, we used a suppressor screen to show that the severe symbiotic phenotype of the exoU mutant was due to the secretion of an acetylated pentasaccharide, as both monomers and oligomers, by the same Wzx/Wzy system that transports wild-type exopolysaccharide. We also present evidence that the ΔexoA mutant secretes an oligosaccharide by the same transport system, contributing to its symbiotic phenotype. In contrast, ΔexoYF and polar exoA and exoL mutants have a similar phenotype to exoB mutants, forming effective nodules after a delay. These studies provide substantial evidence that secreted incompatible EPS is perceived by the plant, leading to abrogation of the infection process.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Modification and analysis of context-specific genome-scale metabolic models: methane-utilizing microbial chassis as a case study

ABSTRACT Context-specific genome-scale model (CS-GSM) reconstruction is becoming an efficient strategy for integrating and cross-comparing experimental multi-scale data to explore the relationship between cellular genotypes, facilitating fundamental or applied research discoveries. However, the application of CS modeling for non-conventional microbes is still challenging. Here, we present a graphical user interface that integrates COBRApy, EscherPy, and RIPTiDe, Python-based tools within the BioUML platform, and streamlines the reconstruction and interrogation of the CS genome-scale metabolic frameworks via Jupyter Notebook. The approach was tested using -omics data collected for Methylotuvimicrobium alcaliphilum 20Z R , a prominent microbial chassis for methane capturing and valorization. We optimized the previously reconstructed whole genome-scale metabolic network by adjusting the flux distribution using gene expression data. The outputs of the automatically reconstructed CS metabolic network were comparable to manually optimized i IA409 models for Ca-growth conditions. However, the CS model questions the reversibility of the phosphoketolase pathway and suggests higher flux via primary oxidation pathways. The model also highlighted unresolved carbon partitioning between assimilatory and catabolic pathways at the formaldehyde-formate node. Only a very few genes and only one enzyme with a predicted function in C1 metabolism, a homolog of the formaldehyde oxidation enzyme ( fae1-2 ), showed a significant change in expression in La-growth conditions. The CS-GSM predictions agreed with the experimental measurements under the assumption that the Fae1-2 is a part of the tetrahydrofolate-linked pathway. The cellular roles of the tungsten (W)-dependent formate dehydrogenase ( fdhAB ) and fae homologs ( fae1-2 and fae3 ) were investigated via mutagenesis. The phenotype of the f dhAB mutant followed the model prediction. Furthermore, a more significant reduction of the biomass yield was observed during growth in La-supplemented media, confirming a higher flux through formate. M. alcaliphilum 20Z R mutants lacking fae1-2 did not display any significant defects in methane or methanol-dependent growth. However, contrary to fae1, the fae1-2 homolog failed to restore the formaldehyde-activating enzyme function in complementation tests. Overall, the presented data suggest that the developed computational workflow supports the reconstruction and validation of CS-GSM networks of non-model microbes. IMPORTANCE The interrogation of various types of data is a routine strategy to explore the relationship between genotype and phenotype. An efficient approach for integrating and cross-comparing experimental multi-scale data in the context of whole-genome-based metabolic network reconstruction becomes a powerful tool that facilitates fundamental and applied research discoveries. The present study describes the reconstruction of a context-specific (CS) model for the methane-utilizing bacterium, Methylotuvimicrobium alcaliphilum 20Z R . M. alcaliphilum 20Z R is becoming an attractive microbial platform for the production of biofuels, chemicals, pharmaceuticals, and bio-sorbents for capturing atmospheric methane. We demonstrate that this pipeline can help reconstruct metabolic models that are similar to manually curated networks. Furthermore, the model is able to highlight previously overlooked pathways, thus advancing fundamental knowledge of non-model microbial systems or promoting their development toward biotechnological or environmental implementations.

Kulyashov, M. A.↗
DOE OSTI2026

Synthesis of Lanthanide-Based Intermetallic Silicides

Lanthanide-containing materials are of interest because of their useful magnetic and electronic behavior. To study this intrinsic behavior, researchers need high-quality single crystals to avoid interference from grain boundaries or defects commonly found in polycrystalline samples. One method for growing single crystals is metal-flux synthesis, an approach that promotes crystal growth at lower reaction temperatures thus providing access to complex intermetallic phases. My project focuses on synthesizing novel lanthanide-containing intermetallic silicides related to previously reported f-element compounds with the Gd1??Fe4Si10?? structure type. I investigated reactions targeting lanthanum, praseodymium, neodymium, samarium, europium, and gadolinium-containing products, and used scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDS) to identify promising lanthanide-containing phases. I prepared reactions by loading lanthanide oxides, Co, Si, Al, and Ga into alumina crucibles in a 0.2:1:1:10:10 Ln2O3/Co/Si/Al/Ga mmol ratio, where Ln = La, Nd, Pr, Sm, Eu, or Gd. The reactions were sealed in quartz tubes, heated in a furnace, and centrifuged to separate crystals from excess flux. Afterwards, I mechanically isolated single crystals and prepared them for characterization. Pr-, Nd-, and Sm-containing reactions were confirmed through SEM-EDS to have formed the targeted quaternary phase. Single crystal X-ray diffraction (SC-XRD) data showed the Nd-containing crystals exhibited a hexagonal unit cell associated with the Gd1??Fe4Si10?? structure type. La- and Eu-containing reactions instead formed competing Co(Al/Ga/Si)3 phase crystals. Single-crystal XRD, powder XRD, and magnetic susceptibility and heat-capacity measurements will be collected for the remaining lanthanide-containing crystals. This data will help determine the complete crystal structure of the lanthanide analogues, their phase purity and whether they exhibit localized magnetic behavior, magnetic ordering, or other electronic signatures that can be compared with the previously reported actinide analogues. The disordered structure of this intermetallic family is associated with unusual magnetic and electronic behavior meaning lanthanide analogues may show potential as thermoelectric materials. Developing new thermoelectric candidate materials is relevant to energy efficiency and waste-heat recovery, which supports DOE’s broader goal of advancing science and technology solutions for America’s energy needs.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2024

Compressibility Studies of Copper Selenides Obtained by Cation Exchange Reaction Revealing the New CsCl Phase

In this study, we conducted a high-pressure investigation of Cu 2-x Se nanostructures with pyramid- and plate-like morphologies, created through cation exchange from zinc-blende CdSe nanocrystals and wurtzite CdSe nanoplatelets respectively. Using a diamond anvil cell setup at the APS synchrotron, we observed the phase transitions in the Cu 2-x Se nanostructures up to 40 GPa, identifying a novel CsCl-type lattice with Pm-3m symmetry above 4 GPa. This CsCl-type structure, previously unreported in copper selenides, was partially retained after decompression. Our results indicate that the initial crystalline structure of CdSe does not affect the stability of Cu 2-x Se nanostructures formed via cation exchange. Both morphologies of Cu 2-x Se sintered under compression, potentially contributing to the stabilization of the high-pressure phase through interfacial defects. These findings are significant for discovering new phases with potential applications in future technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

15.3% AM1.5G Efficiency GaAs Solar Cells Fabricated via an Epitaxy-Free Process

Here, we report simple and potentially low-cost techniques for creating high-quality n-type gallium arsenide (GaAs) and GaAs p/n junctions and fabricate GaAs p/n junction solar cells. Detailed-balance modeling suggests that 20% AM1.5G efficiency p/n homojunction devices may be possible if the surface doping concentration can be limited to values less than ∼ 5 × 10 19 cm −3 . Our process exploits an open-tube, vapor-phase, deposition-free, zinc diffusion technique for forming p-type layers in melt-grown n-GaAs substrates that results in sheet resistances less than 1 kΩ/$\square$. In addition, we have improved the minority carrier diffusion lengths of melt-grown GaAs from less than one micron to over five microns using an open-tube, vacuum-free, annealing process which reduces the density of EL2 midgap defects. Finally, we have combined these advances to fabricate epitaxy-free, GaAs solar cells with a validated AM1.5G efficiency of 15.3%.

14 SOLAR ENERGY↗
DOE OSTI2025

Symmetry‐Breaking Strategy Yields Dopant‐Free Small Molecule Hole Transport Materials for Inorganic Perovskite Solar Cells with 20.58% Efficiency and Outstanding Stability

Abstract Inorganic perovskites are known for their excellent photothermal stability; however, the photothermal stability of all‐inorganic n‐i‐p perovskite solar cells (PSCs) is compromised due to ion diffusion and free radical‐induced degradation caused by the use of doped spiro‐OMeTAD hole transport materials (HTMs). In this study, two isomeric donor–acceptor–donor (D–A–D) type small molecules, namely HBT and HiBT, were developed and used as dopant‐free HTMs, using 2,1,3‐benzothiadiazole or benzo[d][1,2,3]thiadiazole as acceptor moieties. The HiBT molecule, with its symmetry‐breaking features, exhibits a large dipole moment, enhanced coordination‐active sites, and a well‐aligned energy level structure, all of which contribute to passivating perovskite surface defects and improving free charge separation. As a result, inorganic CsPbI 3 PSCs with HiBT HTM achieved an impressive power conversion efficiency (PCE) of 20.58%, the highest reported for dopant‐free HTM‐based inorganic PSCs. Moreover, the enhanced hydrophobic properties of HiBT molecules, coupled with their ability to passivate perovskite surface defects, contribute to significantly improved device stability. The unencapsulated devices based on HiBT HTM retained over 83% and 80% of their initial efficiency after being stored at 85 °C for 50 days and undergoing maximum power point (MPP) tracking at 85 °C for 1100 h, respectively. These results highlight that the symmetry‐breaking strategy is an exceptionally effective approach for designing efficient, dopant‐free small molecule HTMs, significantly contributing to both the high efficiency and enhanced stability of all‐inorganic PSCs.

Chemistry↗
DOE OSTI2024

Underlying mechanism of structural transformation between GaSb and GaAs response to intense electronic excitation

Ion irradiation of semiconductors has emerged as a promising approach for fabricating self-organized nanosystems with high atomic precision, despite often being accompanied by undesirable phenomena. Exploring the mechanisms underlying structural transformations is crucial for assessing nanostructure array types under complex irradiation environments. By quantitatively calculating the thermodynamically driven processes and analyzing the impact of intrinsic structural parameters, distinct structural transformations in response to intense electronic excitation are systematically investigated in gallium antimonide (GaSb) and gallium arsenide (GaAs) systems. In high-energy regimes, the nanofibers layer of GaSb exhibits intriguing structural discrepancy, characterized by partial nanofibers with coherent boundaries, interspersed nanopores accompanied by antisite defects and Ga precipitates, distinguishing to a series of discontinuous latent tracks that emerged within cylindrical trajectories in GaAs. Furthermore, significant diffusion behaviors of the nanohillocks are discovered in GaAs, with higher average roughness than GaSb, driven by the gradient stress distribution influenced by the free-surface effects. The deposition energy for melting phase formation, Gibbs free energy, and Ga diffusion coefficients contribute to the distinctive structural features, evidencing relatively stable morphological configurations and higher irradiation resistance in GaAs. Consequently, special optoelectronic properties associated with structural discrepancies facilitate the design and optimization of material functionalities by irradiation technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Sac1 links phosphoinositide turnover to cryptococcal virulence

Cryptococcus neoformans is an environmentally acquired fungal pathogen that causes over 140,000 deaths per year. Cryptococcal infection occurs when infectious particles are deposited into the lung, where they encounter host phagocytic cells. C. neoformans may be engulfed by these phagocytes, an important step of infection that leads to outcomes ranging from termination of infection to cryptococcal dissemination. To study this critical process, we screened approximately 4,700 cryptococcal gene deletion mutants for altered uptake, using primary mouse and human phagocytic cells. Among the hits of these two screens, we identified 93 mutants with perturbed uptake in both systems, as well as others with differences in uptake by only one cell type. We further screened the hits for changes in thickness of the capsule, a protective polysaccharide layer around the cell which is an important cryptococcal virulence factor. The combination of our three screens yielded 45 mutants, including one lacking the phosphatidylinositol-4-phosphate phosphatase Sac1. In this work, we implicate Sac1 in both host cell uptake and capsule production. We found that sac1 mutants exhibit lipid trafficking defects, reductions in secretory system function, and changes in capsule size and composition. Many of these changes occur specifically in tissue culture media, highlighting the role of Sac1 phosphatase activity in responding to the stress of host-like conditions. Overall, these findings show how genome-scale screening can identify cellular factors that contribute to our understanding of cryptococcal biology and demonstrate the role of Sac1 in determining fungal virulence.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

First-Principles Calculations of the Electrical Conductivity of Carbon Nanotubes Functionalized with Copper and Nitrogen: Implications for Electronics, Energy Storage, and Nanodevices

In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using first-principles-based approaches, we study the electronic structure, phonon dispersion, and electron–phonon scattering to understand the finite-temperature electrical transport properties in CNTs. Our study covers both prototypical metallic and semiconducting CNTs, with special emphasis on the influence of typical defects such as vacancies and the incorporation of copper or nitrogen, such as pyridinic N, pyrrolic N, graphitic N, and oxidized N. Our theoretical study shows significant improvements in the electrical conduction properties of copper-CNT composites, especially when semiconducting CNTs are functionalized with nitrogen. Doping is found to cause significant changes in the electronic density of states near the Fermi level, which affects the electrical conductivity. Calculations show that certain types of functional groups, such as N-pyrrolic, result in more than 30-fold increase in the conductivity of semiconducting CNTs compared to Cu-incorporated CNTs alone. For metallic CNTs, the conductivity is in agreement with existing experimental data, and our prediction of significant increases in conductivity with N-pyrrolic functional group is consistent with recent experimental results, demonstrating the effectiveness of doping in modifying conductivity. In conclusion, our study provides valuable insight into the electronic properties of doped CNTs and contributes to the development of ultrahigh conductivity CNT composites.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spatially Aligned Binary Single-Site Catalyst on Defective SiO 2 for Cascading Reactions

Capitalizing on the success of single-atom catalysts (SACs), dual-atom catalysts (DACs) have emerged as a new frontier in heterogeneous catalysis. However, most SACs and DACs studies seek to uniformly distribute the catalytic sites on the support material, which can hinder their effectiveness in intricate multistep cascading reactions. Particularly, it is a grand challenge to precisely control the spatial distribution of two different single sites forming binary sites so that reactants and intermediates contact the catalytic sites in the exact sequence required by the reaction steps. Here, in this work, we report a new type of binary single-site catalyst, Cu 1 –Zr 1 @SiO 2 , with Cu 1 and Zr 1 sites spatially aligned with the reaction sequence of the cascade reactions. The catalyst is synthesized by a modified reverse microemulsion approach, with single Cu sites anchored by nonbridging oxygen hole centers, which were induced by doping single Zr sites into SiO 2 . Low-energy ion scattering spectroscopy (LEIS) reveals that the outermost surface of the catalyst contains only Cu single sites, while the Zr sites are dispersed in the bulk. The catalytic performance is demonstrated in ethanol conversion to butenes, a model cascade reaction which includes ethanol dehydrogenation and aldol condensation steps. The precisely spatially controlled binary sites enable ethanol to first undergo dehydrogenation to acetaldehyde on Cu sites, followed by aldol condensation of acetaldehyde on Zr sites. As a result, C 3+ olefins selectivity as high as 77.0% (56.0% selectivity of butenes) is achieved by suppressing ethylene formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The impact of chemistry on anion migration in bixbyite-structured lanthanide oxides

This manuscript describes atomistic calculations of oxygen vacancy and interstitial migration in bixbyite structured lanthanide oxides. We examine two types of compounds, one in which only one type of lanthanide cation is present and a second class in which two lanthanides are present in a 3:1 ratio as dictated by the symmetry of the bixbyite crystal structure. Using temperature accelerated dynamics and the nudged elastic band method, we quantify the role of chemistry on the energy barriers for the most important pathways for both vacancy and interstitial migration. We then analyze the impact of these variations on the overall diffusivity of each defect, quantifying the contribution of each pathway using the theory of kinosons. We find that vacancy mobility can vary by as much as three orders of magnitude through changes in chemistry at 500 K. Changes in interstitial mobility are more modest but can still vary by an order of magnitude. This points to the ability to tune the mass transport characteristics of these compounds through appropriate choices in chemistry. We have also included supplementary information containing the atomic structures of the relevant pathways.

36 MATERIALS SCIENCE↗