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DOE OSTI2024

The Quest for High-Temperature Superconductivity in Nickelates under Ambient Pressure

Recently, superconductivity with Tc ≈ 80 K was discovered in La3Ni2O7 under extreme hydrostatic pressure (>14 GPa). For practical applications, we needed to stabilize this state at ambient pressure. It was proposed that this could be accomplished by substituting La with Ba. To put this hypothesis to the test, we used the state-of-the-art atomic-layer-by-layer molecular beam epitaxy (ALL-MBE) technique to synthesize (La1−xBax)3Ni2O7 films, varying x and the distribution of La (lanthanum) and Ba (barium). Regrettably, none of the compositions we explored could be stabilized epitaxially; the targeted compounds decomposed immediately into a mixture of other phases. So, this path to high-temperature superconductivity in nickelates at ambient pressure does not seem promising.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

First-principles theory for cerium predicts three distinct face-centered cubic phases

We show results from first-principles calculations for cerium at very high compressions. These reveal a most remarkable behavior in a material; depending on atomic volume, cerium adopts three distinct face-centered cubic (fcc) phases driven by different physical mechanisms. The two well-known a and phases are vigorously debated in the literature, but we focus on the a phase as a metal with delocalized character of the 4f electron. The ultimate high compression fcc phase, here named ω, is driven partly by electrostatics. Our density-functional theory (DFT) study excellently reproduces the experimentally known compression behavior of cerium up to a few Mbar but goes beyond those pressures with structural transitions to tetragonal, hexagonal, and cubic (fcc) phases occurring before 100 Mbar (10000 GPa or 10 TPa). The 4f-electron contribution to the chemical bonding is shown to rule phase transitions and compressibility. The change of 4f occupation nicely explains the pressure dependence of the structural axial ratio in the tetragonal phase. At very high pressure, structures known at low pressures return because of band broadening, electrostatic ion repulsion, and an increase in hybridization between states that under normal conditions can be considered core (atomic like) states and the valence-band states.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Creep-Fatigue Properties of Additional 316H PM-HIP Materials Fabricated from Different Powder Compositions and Processing Routes

The process of powder metallurgy (PM) hot isostatic pressing (HIP) works by consolidating powdered materials at relatively high temperature and pressure to form near-net-shaped components. Ideally, PM-HIP production methods can reduce component lead time and improve designs for high-temperature reactors and/or microreactors. To introduce PM-HIP into Section III, Division 5 of the American Society of Mechanical Engineers Boiler and Pressure Vessel Code, it is necessary to show adequate material properties regarding creep, high-temperature low-cycle fatigue, and creep fatigue. However, prior work has shown that the creep-fatigue cycles to failure for PM-HIP 316H stainless steel are greatly reduced compared to the conventional, wrought product. This work continued creep-fatigue analysis on a 316H stainless steel with lower oxygen and nitrogen contents and at different HIP parameters than previously analyzed. The objective was to better understand what is causing the reduced PM-HIP 316H performance so improvements can be made PM-HIP 316H creep-fatigue lifetimes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Microstructure effects on high velocity microparticle impacts of copper

Constitutive models can fail to predict high-rate deformation behavior due to their inability to account for microstructural effects. In part, this is because of a dearth of experimental benchmarking data in the high strain-rate, low pressure regime, since many high-rate experiments also probe a region of strong shockwaves, at which point microstructure effects no longer play a primary role. This work uses laser-induced particle impact testing to quantitatively study high velocity impacts of small, rigid alumina microspheres on flat copper substrates with varying amounts of initial cold work in the weak shock regime, but at very high strain rates up to ~10 7 s –1 . Through paired experiments and numerical simulations, this work shows that the initial microstructure condition can have significant influence on dynamical mechanical properties in this range. Specifically, prior work hardening of the copper substrate leads to increased rebounding of the microparticles (i.e., less plastic dissipation in the impact) as well as smaller craters. Each of these experimental measurables can be converted into a strength measure, i.e., the dynamic yield strength or dynamic hardness, respectively, neither of which is well predicted consistently by existing constitutive laws. The general trend of hardening can be captured by such models by incorporating an existing “pre-strain,” suggesting that future calibration of the materials parameters may yield a good fit over a broader range of conditions. Our results emphasize the importance of reporting the microstructural condition in dynamic studies, as well as the necessity of accounting for these factors when formulating and optimizing constitutive models.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Corundum Discovered by SuperCam and the Perseverance Rover at Jezero Crater, Mars

Minerals provide clues to the type of geologic environments in which they form. The primary types of minerals that have been identified on Mars indicate a history dominated by volcanism followed by interaction with water. However, other minerals are sometimes found. Here we present results from the SuperCam instrument on the Perseverance rover in which the mineral corundum (α-Al2O3) has been identified using a technique called time-resolved luminescence spectroscopy. Corundum has a unique light-emitting (luminescence) feature based on two well-known peaks as well as the time it takes for this light to fade after being excited by a laser, which is referred to as the lifetime. Corundum forms in specific environments that are enriched in aluminum and depleted in silicon and have been subjected to high temperature and pressure. Such places include deep subsurface magmas or shallower locations that have been exposed to high temperature through tectonic processes or meteorite impacts. Given their small size, association with a mineral called plagioclase, and location on the heavily impacted crater rim, we propose that these corundum minerals formed through impact processes.

58 GEOSCIENCES↗

DOE OSTI2025

Achievement of highly radiating plasma in negative triangularity and effect of reactor-relevant seeded impurities on confinement and transport

The first achievement of highly radiating plasmas in negative triangularity (NT) is shown with an operational space featuring high core radiation at high Greenwald fraction obtained with the injection of reactor-relevant seeded gases. These NT shape diverted discharges reach high values of normalized plasma pressure ( β N > 2) at high radiation fraction with no edge localized modes (ELMs) and a simultaneous reduction of the divertor heat flux. Here, we demonstrate that as long as the impurity level in the core is kept low to avoid excessive fuel dilution and impurity accumulation, integration of NT configuration with high radiation fraction not only is achievable but it can lead to confinement improvement with stabilization effects originating from collisionality, E × B shear and profiles changes due to impurity radiation cooling. The underlying physics mechanism is robust and reproducible and holds for a variety of impurity species. The absence of the requirement to stay in H-mode translates in a higher core radiation fraction potentially allowed in NT shape effectively mitigating the power exhaust issue. The results presented here demonstrate a path to high performance, ELM free and highly radiative regime with reactor-relevant seeding gases making this regime a potential new scenario for reactor design.

confinement improvement↗

DOE OSTI2026

Tar Formation and Mitigation in Pressurized Biomass and Cofired Gasification

Biomass gasification with CO2 capture has the potential to provide carbon-negative heat, power, and feedstock for sustainable hydrocarbon fuels. In a pressurized gasifier, precombustion solvent systems can capture CO2 with less energy than needed for amine-based postcombustion CO2 capture, and pressurized syngas is generally more suitable for fuel synthesis. Although precombustion capture has been used for many decades in large-scale fossil-based plants, it has not been well-demonstrated in smaller-scale biomass gasification. Precombustion solvents and product streams could be particularly impacted by tar and other organic compounds that tend to form in high concentrations during low-temperature biomass gasification. A pressurized pilot-scale gasifier was used to examine tar formation and fate when using CO2 capture with various blends of biomass and coal. The syngas was fully conditioned to remove particulate matter; capture sulfur; adjust syngas chemistry using water-gas shift; quench out moisture and condensable organics; and capture CO2. Tar concentrations were measured in the raw syngas, the product gas, and in the liquid streams over the course of several weeks. The gasifier was operated both as a high-pressure oxygen-blown system to mimic large-scale centralized gasification and at lower pressures under air-blown conditions to mimic a more likely small-scale system. A second high-temperature stage with oxidant injection was used to crack tars. The overall results showed how gasifier and CO2 capture performance change as fuel is blended between coal to biomass and what the fate of tar is through a precombustion CO2 capture system.

Strege, Josh [University of North Dakota EERC] (OR↗

DOE OSTI2026

The 10 September 2025 M w 4.1 Earthquake in Northeastern Utah, United States: An Archetypal Continental Mantle Event

The 10 September 2025 M w 4.1 earthquake in northeastern Utah, United States, had a focal depth 68 km beneath sea level, which is ∼20–25 km greater than estimates of local crustal thickness, making it a rare example of a continental mantle earthquake (CME). The focal depth is well resolved from arrival-time inversion (nearest station ∼13 km away) and moment tensor inversion of regional waveforms. Similar to other CMEs in the Intermountain West, there were no obvious aftershocks or foreshocks, and the waveforms were enriched in high-frequency energy. Spectral modeling gives a stress drop of ∼80 MPa and a radiation efficiency of ∼0.08, albeit with large uncertainties. The high stress drop and low radiation efficiency are consistent with a dissipative source process such as thermal runaway. Also similar to previous Intermountain West CMEs, the event occurred along the boundary of the Archean Wyoming craton, where pressure–temperature conditions favor ductile deformation. We hypothesize that edge-driven or regional-scale mantle convection produces increased strain rates near the craton boundary that make either conventional brittle failure or thermal runaway feasible at relatively high pressure–temperature conditions. High conductivity inferred around the edge of the craton may suggest that fluids also contribute to CME occurrence.

Koper, Keith D. [Univ. of Utah, Salt Lake City, UT↗

DOE OSTI2026

Ambient-pressure 151-K superconductivity in HgBa 2 Ca 2 Cu 3 O 8+δ via pressure quench

Superconductivity has been a vigorously researched topic since its discovery in 1911. Raising the superconducting transition temperature (T c ) has been the main driving force behind such long-sustained efforts due to its potential for impacting humanity and the fundamental knowledge gained from understanding this macroscopic coherent quantum state at high temperatures. The successful development of high-T c superconductivity will make possible extraordinarily efficient generation, delivery, and utilization of energy and could also enable the development of controlled fusion while impacting other burgeoning fields like quantum computation and quantum electronics. However, progress has been hindered by a longstanding plateau in the record ambient-pressure T c , unchanged since 1993. Subsequent significant advancements in T c have been achieved only under high pressures, preventing the realization of superconductivity’s full potential. To directly address this challenge, we developed a pressure-quench protocol (PQP) to stabilize pressure-induced/-enhanced superconducting states at ambient pressure. Here, we achieve a record ambient-pressure T c of 151 K in the cuprate HgBa 2 Ca 2 Cu 3 O 8+δ via PQP. The experimental results are further supported by synchrotron X-ray diffraction measurements and phonon and electronic structure calculations. This breakthrough opens avenues for stabilizing and exploring ambient-pressure high-T c superconducting states and other quantum states that have been previously only accessible under pressure, paving the way for deeper understanding and practical applications of high-T c superconductivity and beyond.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Multi-physics Topology OPtimization and Additive Manufacturing for High-temperature Heat Exchangers

This research significantly advances the understanding of high-temperature heat exchanger design through an integrated approach that combines topology optimization (TO), triply periodic minimal surface (TPMS) structures, additive manufacturing (AM) and thermohydraulic testing. Each of these components contributes uniquely to a unified, high-performance design, fabrication and testing workflow. Topology optimization serves as the foundation of the design methodology by providing a systematic way to determine the most effective material layout for separating hot and cold fluids while maximizing thermal performance. The researchers introduced a novel three-material optimization framework using two density fields to represent hot fluid, cold fluid, and solid domains. This approach enables automated discovery of optimal shapes and flow paths that cannot be intuitively designed, especially under constraints imposed by manufacturing technologies. Furthermore, constraints such as minimal wall thickness and overhang angles were embedded into the optimization process, ensuring that resulting designs are not only thermally efficient but also manufacturable using modern additive techniques. In parallel, the study delves into the use of Gyroid-based TPMS geometries for constructing the core of the heat exchanger. TPMS structures are known for their high surface area, excellent fluid mixing capabilities, and minimal pressure drop characteristics. The researchers applied a data-driven modeling framework using Heteroscedastic Sparse Gaussian Process Regression (HSGPR) combined with genetic algorithms. This allowed for the rapid evaluation and optimization of key geometric parameters such as frequency, iso-value, and phase shift. The result was a set of Gyroid structures tailored for high heat transfer and low flow resistance, demonstrating clear improvements over conventional straight-channel designs. After the designing process, additive manufacturing played a critical role by turning these highly complex, optimized geometries into physical components. Utilizing Laser Powder Bed Fusion (LPBF) with Haynes 282, the study demonstrated the feasibility of fabricating these heat exchangers at high precision. Post-processing methods, including dilation-erosion operations, were applied to ensure local features adhered to self-supporting constraints. The fabricated structures were then subjected to thermohydraulic testing under conditions representative of supercritical CO 2 Brayton cycles, validating the predicted performance and confirming the viability of the full design-to-fabrication pipeline. Finally, thermohydraulic testing across the above studies served as a crucial experimental validation of advanced heat exchanger. Under consistent high-temperature and high-pressure conditions using supercritical CO 2 , the testing demonstrated that both TO and Gyroid-based TPMS designs significantly outperformed conventional straight-channel HXs. The TO design achieved a 115% increase in UA and NTU and a 27.6% boost in gravimetric power density, while the data-driven optimized Gyroid design delivered a 166% increase in UA and NTU and improved effectiveness from 68.7% to 86.1%. These results validate the simulation models, confirm the manufacturability of complex geometries under AM constraints, and provide key insights into design-performance trade-offs, thereby advancing the development of high-efficiency, compact heat exchangers for extreme environments.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Development of a Test-Bed for Testing and Refining EarthEn’s Supercritical CO 2 Based Energy Storage System

EarthEn’s energy storage concept leverages supercritical carbon dioxide (sCO 2 ) as a working fluid and relies on compact, high-performance components operating at elevated pressures and temperatures. To accelerate component development and reduce technical risk prior to larger-scale demonstrations, Oak Ridge National Laboratory (ORNL) developed a 100 kW-scale sCO 2 test-bed under a Cooperative Research and Development Agreement with EarthEn (CRADA NO. NFE-24-10050). The objective of the work was to design and construct a flexible experimental facility capable of reproducing key thermodynamic state points and heat-transfer conditions relevant to EarthEn’s thermal energy storage (TES) cycle, with particular emphasis on enabling development and evaluation of next-generation heat exchangers and TES concepts. The test-bed consists of a closed-loop sCO 2 circulation system housed within an open-topped enclosure. In its as-installed configuration, dense-phase sCO 2 is recirculated through a printed circuit recuperator, an electrically heated section, a throttling device used to simulate turbine expansion, and a water-cooled printed circuit heat exchanger that rejects heat to the building chilled-water system before returning to the pump. The pump is driven by a variable frequency drive, enabling controlled adjustment of flow and operating point. A comprehensive instrumentation suite was integrated to support both safe operation and high-quality data collection. Installed sensors include Coriolis flow meters for sCO 2 flow rate and density, resistance temperature detectors and thermocouples distributed throughout the loop (including the heated section and key heat exchanger ports), and pressure transducers for absolute and differential pressure measurements. The facility was designed to support high-pressure (19 MPa nominal) and high-temperature (575°C nominal) operation with credited overpressure protection provided by a rupture disk. Nominal operating conditions were selected to support 100 kW-class testing while maintaining flexibility for non-heated and heated shakedown, control development, and future integration of advanced TES test sections. In parallel with facility development, a system-level thermal-hydraulic model was created using Modelica-based tools to support component sizing, anticipate performance over targeted test conditions, and establish a framework for future model calibration against experimental data. At the conclusion of the project performance period, the facility was in final assembly, and the pressure boundary was nearly completed. However, several practical challenges associated with high-pressure/high-temperature systems and specialized component procurement impacted schedule and prevented initial pump-driven operation and full commissioning within the available resources. This report documents the as-built design, operating capabilities, and instrumentation, and it summarizes key lessons learned related to heater fabrication and testing, first-of-a-kind assembly factors, specialty flange supply constraints, and fill pump corrective actions. Finally, it outlines a phased plan for future commissioning and experimental campaigns, including control and instrumentation shakedown, heater characterization, model calibration, and testing at state points representative of EarthEn’s TES cycle.

25 ENERGY STORAGE↗

DOE OSTI2024

Overview of Quantum Sensing Materials and Techniques for Energy Sector Applications

The energy sector is dependent upon highly sensitive sensing devices for a wide range of applications. Variables such as temperature, pH, electromagnetic fields, and pressure must be measured with high precision, often in harsh conditions (e.g. high temperature, pressure and humidity). These sensors are deployed in infrastructure such as transformers, pipelines, mines, nuclear power plants, and other areas to ensure safe operating conditions and uninterrupted, optimized service. Moreover, new opportunities for sensors have emerged due to the expansion of smart grids/meters, driverless vehicles, and the discovery of new oil/gas deposits. The continued maturation of quantum sensors offers exciting opportunities for quantum-enhanced measurements to improve sensitivity beyond the classical limit. Here, an overview of established and emerging quantum materials and methods for sensing applications will be provided. Opportunities within the energy sector for quantum sensors will then be analyzed, including oil/gas discovery, greenhouse gas emission monitoring, pH and ion sensing, current measurements, and quantum-enhanced spectroscopy, along with barriers such as quantum sensor platform miniaturization and ruggedization. A specific project at the National Energy Technology Laboratory involving the functionalization of qubits using metal-organic frameworks for enhanced quantum sensing will then be highlighted. Here, nitrogen vacancy centers (NV) in nanodiamonds, a commercially available qubit with long coherence times and utilizable quantum properties at room temperature, are encapsulated using the metal-organic framework ZIF-8. Significantly, the ZIF-8 coating increases the longitudinal spin relaxation lifetime of the NV centers, an important parameter for spin relaxometry-based quantum sensing experiments. These results demonstrate the importance of qubit functionalization as a crucial step for rationally designing high performance quantum sensors.

Crawford, Scott↗

DOE OSTI2025

In situ observation of irradiation-induced enhancement to the desorption pressure of zirconium hydride in a nuclear reactor

We quantify the effect of a nuclear-reactor environment on the hydrogen isotope equilibrium vapor pressure over pure zirconium and zirconium hydride. A vacuum-sealed capsule containing a zirconium foil with 6 atom% deuterium was irradiated at a neutron flux of ~10 14 cm -2 s -1 at the University of Missouri Research Reactor (MURR). The internal stainless-steel (SS) sample holder acted as the heat source via gamma absorption. To measure low desorption pressures in a high-flux environment, we developed a method to transduce pressure from the measured sample temperature during irradiation, calibrating with known deuterium pressures in unirradiated capsules at various heating powers using an internal filament-heated system designed to mimic irradiation-induced heating. Our temperature-pressure transduction method operates similarly to a Pirani or thermocouple pressure gauge. The in-reactor measurements revealed a roughly 4-fold enhancement in desorption pressure after only 6 h of irradiation (~2 × 10 18 cm -2 neutron fluence) compared to thermal desorption in control experiments, indicating a nonthermal contribution from neutron irradiation. The slower temperature/pressure stabilization rate in the reactor suggests that desorption pressure enhancement increases with neutron fluence. Further, this enhancement signifies increased solubility of hydrogen isotopes in zirconium during irradiation. We propose that high-energy neutron collisions with hydrogen isotopes in hydrides lead to their decomposition at lower temperatures, supersaturating the surrounding αZr lattice and resulting in higher desorption pressure, which continues to rise as more hydrides dissolve with increasing neutron fluence.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

A New Route Toward Atomically Flat and Defect-Free Ge/SiGe Planar Heterostructures

Germanium-based planar heterostructures are emerging as versatile platforms for realizing quantum devices. In particular, planar Ge/SiGe quantum wells (QWs) host hole states with exceptionally high mobility and strong, electrically tunable spin–orbit interactions, enabling full electrical control of quantum information. A key requirement for these systems is the growth of microscopic, defect-free, atomically flat Ge QW heterostructures on relaxed or reverse-graded SiGe buffer layers, as well as on commercial Ge substrates. While several physical deposition techniques have demonstrated high-quality planar Ge/SiGe QWs, a major challenge remains: minimizing defect density typically requires high growth temperatures, which are incompatible with standard CMOS process flows. Here, we present a convenient low-temperature process for realizing high-quality planar SiGe/Ge heterostructures using a combination of thermal and electron-beam evaporation. We systematically map the effects of ex-situ and in-situ substrate preparation protocols, growth temperature, and post-deposition annealing conditions, and correlate these parameters with surface roughness and defect density. We find that in-situ oxide desorption conditions and post-annealing parameters have the most pronounced impact on improving surface quality. Under optimized conditions, we achieve atomically smooth surfaces with root-mean-square roughness σrms ≤ 10 Å and negligible defect density. Interestingly, thermally evaporated Ge layers exhibit oriented triangular crystallites that elongate upon post-annealing in the presence of high Ge vapor pressure. These results demonstrate that this simple, low-temperature deposition approach is a viable and effective route for achieving high-quality Ge QW heterostructures, with strong potential for scalable quantum computing and sensing applications.

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗

DOE OSTI2026

A New Route Toward Atomically Flat and Defect-Free Ge/SiGe Planar Heterostructures

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗

DOE OSTI2026

Reducing the Strain Required for Ambient‐Pressure Superconductivity in Ruddlesden‐Popper Bilayer Nickelates

ABSTRACT The discovery of high‐temperature superconductivity in pressurized bulk Ruddlesden‐Popper (RP) bilayer nickelates has prompted the conjecture that epitaxial compressive strain might mimic essential aspects of hydrostatic pressure. The realization of superconductivity in films on SrLaAlO 4 (001) (SLAO) supports this correspondence, yet it remains unclear whether the pressure–temperature phase diagram of RP bilayer nickelates can be systematically mapped (and studied at ambient pressure) as a function of epitaxial strain. To this end, experimental access near the elusive edge of the superconducting phase boundary would provide invaluable insight into the nature of the superconducting state and the ground state from which it emerges. Here we report superconducting RP bilayer nickelates grown on LaAlO 3 (001) (LAO), where the compressive strain required for ambient‐pressure superconductivity is nearly halved to −1.2%. These films exhibit a superconducting onset above 10 K and reach zero resistance at 3 K, with normal‐state transport properties differing from those of films grown on SLAO. Our comparative study shows that strain–rather than interfacial structure is the primary factor governing the superconductivity and normal‐state properties. This work offers a new opportunity to probe emergent phenomena near the superconducting phase boundary in the strain–temperature phase diagram of RP bilayer nickelates.

Tarn, Yaoju [Department of Applied Physics Stanfor↗

DOE OSTI2024

Microstructure-Based Modeling of Inner Oxygen Pressure in Solid Oxide Electrolysis Cells

One major degradation mechanism during long-term operation of solid oxide electrolysis cells (SOECs) is delamination of oxygen electrodes (OEs). The driving force for the electrode delamination could be the generated high inner oxygen pressure near the electrode-electrolyte interface during operation. However, the effects of transport properties and electrode thickness on the inner oxygen partial pressure are not well understood. Here, a microstructure-based electrochemical model which includes the conduction of electrons and oxygen ions coupled with Butler-Volmer-type chemical reactions at triple-phase-boundaries (TPBs), is employed to investigate the oxygen pressure in lanthanum strontium manganate (LSM)-based SOECs. The model is applied to both two-dimensional (2D) prototype microstructures and three-dimensional (3D) realistic microstructures, and the oxygen pressure is analyzed as a function of transport properties and electrode thickness under both potentiostatic and galvanostatic operations. The simulation results suggest strategies to suppress electrode delamination. The simulation results are compared to an analytical solution, and the discrepancies are attributed to the Butler-Volmer-type kinetics included in the microstructure-based model.

Xue, Fei↗

DOE OSTI2026

Predicting the High-Temperature Oxidation Response of Nickel Superalloys Using CALPHAD-Enhanced Machine Learning

Structural materials such as Ni-based superalloys used in high-temperature power cycles are routinely exposed to toxic environments including high temperature and pressure, aqueous and gas corrosion, etc. Here, we present a physics-informed machine learning approach to predict the oxidation response of diverse Ni-superalloys. First, a high-fidelity experimental dataset is curated from typical oxidation mass-change experiments in air, covering 25+ elements and different physical behavior such as parabolic growth, non-parabolic growth, and oxide spallation. Second, the dataset is featurized using thermophysical, chemical, and mechanical properties obtained from high-throughput CALPHAD calculations. Third, several machine learning models are developed to identify key features related to mass-change characteristics and model the mass-change curve for various alloys. Finally, the model is deployed to rapidly screen over a new composition space and down-select candidate alloys with high oxidation resistance for experimental validation.

CALPHAD↗