Complex Oxides Research Articles

Precise Manipulation of Electron Transfers in Clustered Five Redox Sites.

Electron transfers in multinuclear metal complexes are the origin of their unique functionalities both in natural and artificial systems. However, electron transfers in multinuclear metal complexes are generally complicated, and predicting and controlling these electron transfers is extremely difficult. Herein, we report the precise manipulation of the electron transfers in multinuclear metal complexes. The development of a rational synthetic strategy afforded a series of pentanuclear metal complexes which composed of metal ions and 3,5-bis(2-pyridyl)pyrazole (Hbpp) as a platform to probe the phenomena. Electrochemical and spectroscopic investigations clarified overall picture of the electron transfers in the pentanuclear complexes. In addition, unique electron transfer behaviors, in which the reduction of a metal center occurs during the oxidation of the overall complex, were identified. We also elucidated the two dominant factors that determine the manner of the electron transfers. Our results provide comprehensive guidelines for interpreting the complicated electron transfers in multinuclear metal complexes.

Ligand-mediated reactivity in CO oxidation of yttrium-nickel monoxide carbonyl complexes

Ligand-mediated reactivity in CO oxidation of yttrium-nickel monoxide carbonyl complexes

Competition between Anion-Deficient Oxide and Oxyhydride Phases during the Topochemical Reduction of LaSrCoRuO6.

Binary metal hydrides can act as low-temperature reducing agents for complex oxides in the solid state, facilitating the synthesis of anion-deficient oxide or oxyhydride phases. The reaction of LaSrCoRuO6, with CaH2 in a sealed tube yields the face-centered cubic phase LaSrCoRuO3.2H1.9. The reaction with LiH under similar conditions converts LaSrCoRuO6 to a mixture of tetragonal LaSrCoRuO4.8H1.2 and cubic LaSrCoRuO3.3H2.13. The formation of the LaSrCoRuOxHy oxyhydride phases proceeds directly from the parent oxide, with no evidence for anion-deficient LaSrCoRuO6-x intermediates, in contrast with many other topochemically synthesized transition-metal oxyhydrides. However, the reaction between LaSrCoRuO6 and LiH under flowing argon yields a mixture of LaSrCoRuO5 and the infinite layer phase LaSrCoRuO4. The change to all-oxide products when reactions are performed under flowing argon is attributed to the lower hydrogen partial pressure under these conditions. The implications for the reaction mechanism of these topochemical transformations is discussed along with the role of the hydrogen partial pressure in oxyhydride synthesis. Magnetization measurements indicate the LaSrCoRuOxHy phases exhibit local moments on Co and Ru centers, which are coupled antiferromagnetically. In contrast, LaSrCoRuO4 exhibits ferromagnetic behavior with a Curie temperature above 350 K, which can be rationalized on the basis of superexchange coupling between the Co1+ and Ru2+ centers.

Iron biogeochemical redox cycling dominantly controls cadmium availability in acidic paddy soils

Periodic redox condition changes in acidic paddy soils substantially induce the biogeochemical redox cycling, and consequently affect Cd availability. However, the underlying biogeochemical mechanisms of the complicated redox processes in paddy soil remain poorly understood. Thus, we investigated the dynamics of Cd fractions under anoxic (0–40 days) and oxic (40–55 days) conditions. The available Cd content was evaluated using the diffusive gradients in thin film (DGT) technique, and the results show it decreased from 6.3 μg L–1 to below 0.1 μg L–1 under anoxic conditions, but rapidly increased to 13.5 μg L–1 under oxic conditions. Both sequential extraction procedures and X-ray absorption spectroscopy (XAS) analyses found that majority of available Cd transformed to organic matter complex and Fe-Mn oxides fractions, rather than bounded with sulfides. The soil chemical properties further evaluated, and the correlation analysis and principal component analysis results suggested that the key factors in soils for the available Cd was the SO42–, pH, and surface site concentration. The reduction of SO42– could generate sulfides which may precipitate with dissolved Cd. The biogeochemical redox cycling of Fe/N/S determined the changes of soil pH and consequently influenced adsorption behavior of Cd. The breakdown of the soil aggregations changed the surface site concentration, which may affect the immobilization of Cd. A process-based kinetic model was established, and it found that iron biogeochemical redox cycling dominated the changes of soil pH, and thereby contributed to majority Cd retention by Fe-Mn oxides (34.4 %) and organic matter (33.7 %). In addition, sulfur biogeochemical redox cycling only contributed to 13.6 % of the total Cd contents, because of relatively low Cd solubility in contaminated soils and the competition with other cations for limited sulfides. The findings provide robust targets for interpreting the iron and sulfur biogeochemical processes for Cd availability and would be helpful for developing the precise and effective remediation strategies in Cd-contaminated soils.

Nonuniqueness in defining the polarization: Nonlocal surface charges and the electrostatic, energetic, and transport perspectives

Ionic crystals, ranging from dielectrics to solid electrolytes to complex oxides, play a central role in the development of modern technologies for energy storage, sensing, actuation, and other functional applications. Mesoscale descriptions of these crystals are based on the continuum polarization density field to represent the effective physics of charge distribution at the scale of the atomic lattice. However, a long-standing difficulty is that the classical electrostatic definition of the macroscopic polarization — as the dipole or first moment of the charge density in a unit cell — is not unique; rather, it is sensitive to translations of the unit cell in an infinite periodic system. This unphysical non-uniqueness has been shown to arise from starting directly with an infinite system — wherein the boundaries are ill-defined — rather than starting with a finite body and taking appropriate limits. This limit process shows that the electrostatic description requires not only the bulk polarization density, but also the surface charge density, as the effective macroscopic descriptors; that is, a nonlocal effective description. Other approaches to resolve this difficulty include the popular modern theory of polarization that completely sets aside the polarization as a fundamental quantity in favor of the change in polarization from an arbitrary reference value and then relates the change in polarization to the transport of charge (the “transport” definition); or, in the spirit of classical continuum mechanics, to define the polarization as the energy-conjugate to the electric field (the “energetic” definition).This work examines the relation between the classical electrostatic definition of polarization, and the transport and energy-conjugate definitions of polarization. We show the following: (1) The transport of charge does not correspond to the change in polarization in general; instead, one requires additional simplifying assumptions on the electrostatic definition of polarization for these approaches to give rise to the same macroscopic electric fields. Thus, the electrostatic definition encompasses the transport definition as a special case. (2) The energy-conjugate definition has both bulk and surface contributions; while traditional approaches neglect the surface contribution, we find that accounting for the nonlocal surface contributions is essential to be consistent with the classical definition and obtain the correct macroscopic electric fields.

Effect of Fe and Mn on structure, mechanical properties, and oxidation resistance of lightweight intermetallic Al55Cr23Ti22 complex concentrated alloy

In this study, we analysed the effect of Fe, Mn, or Fe and Mn additions (5 or 10 at%) on the structure, mechanical properties, deformation behaviour, including microstructure evolution, and oxidation resistance of a lightweight (density of 3.92 g/cm3) intermetallic Al55Cr23Ti22 complex concentrated alloy (CCA) with a L12 + C11b structure. The additions of Fe, Mn, or Fe and Mn (at the expense of Cr) retained the density below 4 g/cm3 and resulted in forming a D8a phase (Th6Mn23-prototype; cF120; Fm-3m) in all the alloys, except for the Al55Cr18Ti22Mn5 alloy. The D8a phase nucleated with a different morphology within or adjacent to the C11b phase, and adopted an orientation relationship of (110)C11b || (4‾4‾ 0)D8a, [3 3‾ 1]C11b || [1‾ 11‾]D8a, which provided coherent C11b/D8a interfaces. Alloying with Mn or Fe and Mn had either neutral or negative effect on the mechanical properties, while the Fe additions boosted the strength along with some decrease in the compressive plasticity at room temperature. Specifically, the Al55Cr13Ti22Fe10 alloy showed a yield strength of 250 MPa at 1000°С, which was 60 % higher compared to the Al55Cr23Ti22 alloy. During plastic deformation, all the alloys demonstrated pronounced strain hardening at T ≤ 800 °C and steady state flow at 1000 °C. Post-deformation observation of the microstructure of the Al55Cr13Ti22Fe10 alloy showed the inhomogeneous distribution of the strain-induced defects between the L12 matrix and (C11b + D8a) regions at 800 °C and partial recrystallisation of these phases at 1000 °C. All the alloys exhibited complex oxidation behaviour with multistage oxidation kinetics. The addition of 5 at% of Fe or Mn was beneficial for the oxidation resistance, while the further increase in their contents intensified the mass gain after a certain time. The latter effect was more pronounced in the Al55Cr13Ti22Mn10 alloy than in the Al55Cr13Ti22Fe10 alloy, because of forming a loose Al2O3 oxide layer. All the alloys investigated exhibited a superior synergy of 1000°C-specific yield strength and compressive plasticity at room temperature, as well as a lower mass gain after 100 h at 1000 °C, compared to both lightweight and the most oxidation-resistant refractory CCAs.

Ferromagnetic ZnO nanostructures from an organo zinc complex formulated via Piper Longum L-assisted green synthesis: Multifaceted prospects in photocatalysis, antimicrobial activity, and cell viability studies

Transition metal oxides like ZnO nanostructures are pivotal in various scientific and technological fields due to their chemical stability, high electrochemical coupling efficiency, and broad radiation absorption spectrum. This study offers an in-depth examination of ZnO nanostructures synthesized via the green route using Piper Longum L, emphasizing their photocatalytic efficacy in degrading organic pollutants such as Sulphanilamide and Chromium. The ZnO nanostructures with a rod-like morphology exhibited an average crystallite size of 26 nm and an optical bandgap of 2.8 eV. Solid state structure of ZnO was investigated by Fourier Transform Infrared spectroscopy (FTIR) and X-Ray Diffraction (XRD). Zinc in the synthesized organo zinc complex and zinc oxide was estimated to 324.325 and 133.02 ppm, respectively. The saturation magnetization obtained from Superconducting Quantum Interference Device-Vibrating Sample Magnetometer (SQUID-VSM) for organo zinc complex and ZnO is 2.1 × 10−3 and 1.7 × 10−3 emu/g, respectively. These nanostructures achieved 99 and 93 % degradation of chromium (VI) ions present in solutions of two different concentrations in about 30 and 80 min, respectively, under UV and visible radiation, a remarkable achievement. Almost the same efficiency was maintained during three consecutive runs and then deactivation of the catalyst was observed. Additionally, a rapid 84 % degradation of Sulphanilamide was observed in 42 min, underscoring the potential of ZnO nanostructures as efficient photocatalysts for environmental remediation.

Strain-insensitive ferromagnetic SrRuO3 thin films with ferrimagnetic CoFe2O4 buffer layer

Flexible electronics, such as wearable devices and biosensors, require materials that maintain their properties under mechanical stress. A recent study addresses this by focusing on SrRuO3 (SRO) thin films, which typically suffer reduced coercivity under strain. Herein, we introduce a novel approach by using CoFe2O4 (CFO) as a buffer layer in SRO/CFO/F-mica heterostructures to address this issue. When subjected to a strain of up to ±0.553 %, these heterostructures displayed a mere 11 % variation in saturation magnetic moment and coercive field, significantly outperforming SRO/BaTiO3 configurations, which showed a 95 % reduction in coercivity at only −0.3 % strain. This result demonstrates the effectiveness of the CFO layer in stabilizing the magnetic properties of SRO films against external mechanical deformations. These findings mark a significant advancement in the development of mechanically robust thin films for complex oxide heterostructures in flexible device applications.

Evolution of the precursor structure during the preparation of the nanopowders with perovskite-type LnLn’O3 (Ln, Ln’ = REE) complex oxide phase in the La2O3-Lu2O3-Yb2O3 system

The thermal decomposition of complex oxide phases, such as perovskite, in the La2O3-Lu2O3-Yb2O3 systemwith a specific surface area of 37 m2/g, synthesised by the heterogeneous precipitation method under non-isothermal conditions of linear heating at a rate of 5 deg/min, was studied to reveal the features of structure changes in intermediate products. Thermogravimetric and adsorption-structural analyses, infrared spectroscopy, powder diffraction and electron microscopy revealed that the decomposition of precursors occurs in two main stages. Up to 700 °C, the initial coordination spheres are destroyed in a sequential manner, resulting in the powders remaining amorphous in phase composition. However, with a gradual increase in the order of the atoms, the change in the pore structure is non-monotonic, with an inflection point observed at 450 and 675 °C. At 675 °C, the system undergoes a collapse, accompanied with decrease in both the pore volume (V∑) and the specific surface area (SBET), which attain the lowest values of 0.0415 cm3/g and 16.5 m2/g, respectively. The second stage of decomposition of the precursor in the temperature range of 750-825 °C is associated with the formation and accumulation of the crystalline phase of perovskite in the form of a nanodispersed mesoporous powder with a specific surface area of 18 m2/g and the average mesopore diameter of 17 nm corresponding to a particle size of 40 nm when using the calculated X-ray density of 8.26 g/cm3.

Evaluation of high-temperature oxidation behaviour of ATF claddings during severe accidents in nuclear power plants

This work aims to evaluate the oxidation behavior and kinetics of ADSS B#51 alloy in high-temperature air and to investigate the effect of the T-ramping rate on the kinetics of ADSS B#51. Using Thermogravimetric Analyzer (TGA), the high-temperature oxidation test was performed isothermally in air at 1000 °C, 1150 °C, and 1300 °C and for T-ramping tests at 1 °C/min, 4 °C/min, 40 °C/min. We estimated weight gains of the alloy in T-ramping condition and compared with measured value. It was concluded that the oxidation rates of the alloy during T-ramping were higher than those estimated by using parameters determined from the isothermal tests. In addition, surface oxide characterization using SEM-EDS demonstrated a complex surface oxide. Where the surface oxide and the oxide compositions were randomly distributed and not following any specific pattern. The findings showed that T-ramping oxidation kinetics parameters are in between the oxidation kinetics parameters of the steady-state region and transient region of isothermal oxidation, but closer to the transient region.

Effects of nitrogen content on the phase composition and high-temperature steam oxidation resistance of Cr0.5Al0.5Nx (x = 0.33, 0.81, 1.23) coatings on Zry-4 alloy

Cr0.5Al0.5Nx (x = 0.33, 0.81, 1.23) coatings were deposited on Zry-4 alloy using magnetron reaction sputtering technique to investigate their application as accident-tolerant fuel materials. The effects of nitrogen (N) content on the phase composition and high-temperature steam oxidation resistance of the coatings were systematically investigated. With the increasing N content, the phase composition of the coatings is mainly transformed from Cr(Al) to the cubic-CrAlN phase, which may be due to the formation of a greater number of CrN bonds and AlN bonds. The high-N content of the Cr0.5Al0.5Nx coating can significantly enhance the high-temperature steam oxidation resistance of zirconium alloy. Compared to the bare Zr alloy, the weight gain oxidation of the Cr0.5Al0.5N1.23 coating is reduced by 45 % after oxidation at 1200 °C for 1 h. The oxide layer thickness of the bare Zry-4 alloy is as high as 350 μm, while the oxide layer thickness of the Cr0.5Al0.5N1.23 coating is only about 12 μm. The complex oxide layer structure and an internal continuous Al2O3 layer are formed, effectively preventing the inward diffusion of O2−. In addition, with the increase of N content in the coatings, the degree of interdiffusion between the coating and the substrate is weakened. The formation of α-Zr(N) layer in the Cr0.5Al0.5N1.23 coating significantly inhibits the interdiffusion between the coating and the substrate.

Atomic order of rare earth ions in a complex oxide: a path to magnetotaxial anisotropy

Complex oxides offer rich magnetic and electronic behavior intimately tied to the composition and arrangement of cations within the structure. Rare earth iron garnet films exhibit an anisotropy along the growth direction which has long been theorized to originate from the ordering of different cations on the same crystallographic site. Here, we directly demonstrate the three-dimensional ordering of rare earth ions in pulsed laser deposited (EuxTm1-x)3Fe5O12 garnet thin films using both atomically-resolved elemental mapping to visualize cation ordering and X-ray diffraction to detect the resulting order superlattice reflection. We quantify the resulting ordering-induced ‘magnetotaxial’ anisotropy as a function of Eu:Tm ratio using transport measurements, showing an overwhelmingly dominant contribution from magnetotaxial anisotropy that reaches 30 kJ m−3 for garnets with x = 0.5. Control of cation ordering on inequivalent sites provides a strategy to control matter on the atomic level and to engineer the magnetic properties of complex oxides.

Advances in Functional Ceramics for Water Splitting: A Comprehensive Review

The global demand for sustainable energy sources has led to extensive research regarding (green) hydrogen production technologies, with water splitting emerging as a promising avenue. In the near future the calculated hydrogen demand is expected to be 2.3 Gt per year. For green hydrogen production, 1.5 ppm of Earth’s freshwater, or 30 ppb of saltwater, is required each year, which is less than that currently consumed by fossil fuel-based energy. Functional ceramics, known for their stability and tunable properties, have garnered attention in the field of water splitting. This review provides an in-depth analysis of recent advancements in functional ceramics for water splitting, addressing key mechanisms, challenges, and prospects. Theoretical aspects, including electronic structure and crystallography, are explored to understand the catalytic behavior of these materials. Hematite photoanodes, vital for solar-driven water splitting, are discussed alongside strategies to enhance their performance, such as heterojunction structures and cocatalyst integration. Compositionally complex perovskite oxides and high-entropy alloys/ceramics are investigated for their potential for use in solar thermochemical water splitting, highlighting innovative approaches and challenges. Further exploration encompasses inorganic materials like metal oxides, molybdates, and rare earth compounds, revealing their catalytic activity and potential for water-splitting applications. Despite progress, challenges persist, indicating the need for continued research in the fields of material design and synthesis to advance sustainable hydrogen production.

Probing the Long- and Short-Range Structural Chemistry in the C-Type Bixbyite Oxides Th0.40Nd0.48Ce0.12O1.76, Th0.47Nd0.43Ce0.10O1.785, and Th0.45Nd0.37Ce0.18O1.815 via Synchrotron X-ray Diffraction and Absorption Spectroscopy.

The long- and short-range structural chemistry of the C-type bixbyite compounds Th0.40Nd0.48Ce0.12O1.76, Th0.47Nd0.43Ce0.10O1.785, and Th0.45Nd0.37Ce0.18O1.815 is systematically examined using synchrotron X-ray powder diffraction (S-PXRD), high-energy resolution fluorescence detection X-ray absorption near edge (HERFD-XANES), and extended X-ray absorption fine structure spectroscopy (EXAFS) measurements supported by electronic structure calculations. S-PXRD measurements revealed that the title compounds all form classical C-type bixbyite structures in space group Ia3̅ that have disordered cationic crystallographic sites with further observation of characteristic superlattice reflections corresponding to oxygen vacancies. Despite the occurrence of oxygen vacancies, HERFD-XANES measurements on the Ce L3-edge revealed that Ce incorporates as Ce4+ into the structures but involves local distortion that resembles cluster behavior and loss of nearest-neighbors. In comparison, HERFD-XANES measurements on the Nd L3-edge supported by electronic structure calculations reveal that Nd3+ adopts a local coordination environment similar to the long-range C-type structure while providing charge balancing for the formation of oxygen defects. Th L3-edge EXAFS analysis reveals shorter average Th-O distances in the title compounds in comparison to pristine ThO2 in addition to shorter Th-O and Th-Ce distances compared to Th-Th or Ce-Ce in the corresponding F-type binary oxides (ThO2 and CeO2). These distances are further found to decrease with the increased Nd content of the structures despite simultaneous observation of the overall lattice structure progressively expanding. Linear combination calculations of the M-O bond lengths are used to help explain these observations, where the role of oxygen defects, via Nd3+ incorporation, induces local bond contraction and enhanced Th cation valence, leading to the observed increased lattice expansion with progressive Nd3+ incorporation. Overall, the investigation points to the significance of dissimilar cations exhibiting variable short-range chemical behavior and how it can affect the long-range structural chemistry of complex oxides.

Epitaxial superlattices as a framework for stabilizing different LaNiO3 structures

Targeted material design is at the center of research efforts on epitaxial, complex oxide heterostructures. Due to the strong electron-lattice coupling, small structural modifications are often decisive for the resulting macroscopic, physical properties of artificially layered materials. Here we report on a detailed structural analysis of a set of differently stacked LaNiO3−LaGaO3 superlattices by transmission electron microscopy. We find that the relative thickness ratio of the two superlattice sublayers affects the structural network, resulting in different Ni–O bond lengths and Ni–O–Ni angles under the same epitaxial strain conditions. Whereas the bond length values depend mainly on the LaNiO3 layer thickness, bond angles are mainly influenced by the LaGaO3 layer thickness. The orbital polarization determined from x-ray absorption spectroscopy measurements shows that the superlattice with the smallest deviation of both values compared to bulk shows the highest orbital polarization. Therefore, the thickness ratio of the two superlattice components can be regarded as an additional effective tool to tune the functional properties of nickelates. Published by the American Physical Society 2024

Oxidation resistance of aluminized refractory HfNbTaTiZr high entropy alloy

In the present study, an equimolar HfNbTaTiZr refractory high entropy alloy was subjected to powder-pack aluminizing at 950°C for 4 h. High-temperature isothermal oxidation tests were carried out in open air on both as-cast and aluminized samples at 1000°C for the durations of 5, 25, and 125 h. Microstructural analysis and oxidation kinetics revealed the formation of a complex oxide layer consisting of (Hf,Zr)O2 and Al2O3 with AlN inclusions in the aluminized samples following oxidation. Significant cracking of the complex oxide layer occurred after the prolonged exposure of 125 h. The as-cast samples followed similar oxidation kinetics under all the conditions. However, the magnitude of mass gain for the aluminized samples was 1.18, 1.55, and 3.60 times less than the as-cast samples after 5, 25, and 125 h of oxidation, respectively. The lower mass gain in the aluminized samples indicated the formation of an adherent oxide layer on the surface of the alloy and that the molar volume of the oxide equaled or exceeded the molar volume of the alloy. As a result, the aluminized alloy was shielded from direct contact with gaseous oxygen and oxidation rate was governed by diffusion through the oxide layer.

Performance Degradation and Protective Effects of Atomic Layer Deposition for Mg‐based Thermoelectric Modules

AbstractThermoelectric technology has witnessed a resurgence in recent years due to increasing demands for sustainable energy sources and efficient cooling systems. Recently, the introduction of Te‐free thermoelectric modules using non‐toxic, abundant materials including p‐type MgAgSb and n‐type Mg3(Sb,Bi)2 marked a significant breakthrough. Despite promising performance, questions persist regarding long‐term robustness and stability, especially in harsh environments. In this study, a thorough exploration of thermoelectric modules is conducted, focusing on their performance degradation under various conditions. Through elemental mapping analysis, degradation mechanisms are identified within the modules during cycling in argon environments, where atomic migrations and the formation of complex oxides at contact regions are key factors. Furthermore, cycling tests in air reveal significant degradation, prompting the exploration of protective strategies. Surface coatings using atomic layer deposition (ALD) emerge as a promising solution, particularly by HfO2, demonstrating superior protective effects. Furthermore, re‐soldering effectively restores module performance is found, highlighting the importance of developing advanced soldering techniques to promote magnesium‐based thermoelectric technology as a sustainable alternative to Bi2Te3. These findings emphasize the importance of exploring novel contact materials and demonstrate the potential of ALD as a universal approach to enhancing module reliability and robustness.

Vacancy Ordering in Ultrathin Copper Oxide Films on Cu(111).

Oxide thin films grown on metal surfaces have wide applications in catalysis and beyond owing to their unique surface structures compared to their bulk counterparts. Despite extensive studies, the atomic structures of copper surface oxides on Cu(111), commonly referred to as "44" and "29", have remained elusive. In this work, we demonstrated an approach for the structural determination of oxide surfaces using element-specific scanning tunneling microscopy (STM) imaging enhanced by functionalized tips. This approach enabled us to resolve the atomic structures of "44" and "29" surface oxides, which were further corroborated by noncontact atomic force microscopy (nc-AFM) measurements and Monte Carlo (MC) simulations. The stoichiometry of the "44" and "29" frameworks was identified as Cu23O16 and Cu16O11, respectively. Contrary to the conventional hypothesis, we observed ordered Cu vacancies within the "44" structure manifesting as peanut-shaped cavities in the hexagonal lattice. Similarly, a combination of Cu and O vacancies within the "29" structure leads to bean-shaped cavities within the pentagonal lattice. Our study has thus resolved the decades-long controversy on the atomic structures of "44" and "29" surface oxides, advancing our understanding of copper oxidation processes and introducing a robust framework for the analysis of complex oxide surfaces.

Oxidation behaviour of Al2O3-forming Cr-based alloys at elevated temperatures

This work presents oxidation behaviours of Al-bearing Cr-based alloys GA1 (51Cr-22Al-13Mo-9Ta-5Si in at%) and GA2 (40Cr-33Al-13Mo-9Ta-5Si in at%) at 1100–1400 ˚C for up to 24 h. The formation of oxides on the surfaces was influenced by constituent phases; BCC phase was rich in Al and formed only α-Al2O3, complex oxides (Cr2O3, AlTaO4, CrTaO4, and Ta2O5) occurred on top of C14 Laves phase. Sufficient Al content is crucial to the formation of protective α-Al2O3, as GA2 was able to resist severe oxidation at 1400 ˚C with an oxidation weight gain of only 3.3 mg/cm2 after 24 h.

DFT and machine learning for predicting hydrogen adsorption energies on rocksalt complex oxides

DFT and machine learning for predicting hydrogen adsorption energies on rocksalt complex oxides