A5043110161- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Titanium Alloys Microstructure and Properties
- Machine Learning in Materials Science
- Electronic and Structural Properties of Oxides
- Ferroelectric and Piezoelectric Materials
- Inorganic Chemistry and Materials
- Additive Manufacturing Materials and Processes
- Intermetallics and Advanced Alloy Properties
- Advancements in Solid Oxide Fuel Cells
- Advanced Battery Materials and Technologies
- Luminescence Properties of Advanced Materials
- Metal and Thin Film Mechanics
- Advanced Multi-Objective Optimization Algorithms
- Bone Tissue Engineering Materials
- Advanced Condensed Matter Physics
- Advanced materials and composites
- Fuel Cells and Related Materials
- Catalytic Processes in Materials Science
- Nuclear Materials and Properties
- Perovskite Materials and Applications
- Crystallography and molecular interactions
- Hydrogen Storage and Materials
- High Entropy Alloys Studies
- Crystal Structures and Properties
Japan Fine Ceramics Center
2016-2025
Osaka University
2018-2023
Shanghai Shipbuilding Technology Research Institute
2020-2021
National Institute for Materials Science
2017-2020
The Welding Institute
2020
Kyoto University
2010-2017
Machine learning techniques are applied to make prediction models of the G0W0 band-gaps for 156 AX binary compounds using Kohn-Sham and other fundamental information constituent elements crystal structure as predictors. Ordinary least square regression (OLSR), absolute shrinkage selection operator (LASSO) non-linear support vector (SVR) methods with several levels predictor sets. When band-gap by GGA (PBE) or modified Becke-Johnson (mBJ) is used a single predictor, OLSR model predicts...
A method for efficiently screening a wide compositional and structural phase space of LISICON-type superionic conductors is presented that utilizes machine-learning technique combining theoretical experimental datasets. By iteratively performing systematic sets first-principles calculations focused experiments, it shown how the materials design process can be greatly accelerated, suggesting potentially superior candidate lithium conductors.
While cation order–disorder transitions have been achieved in a wide range of materials and provide crucial effects various physical chemical properties, anion analogues are scarce. Here we expanded the number known lanthanide oxyhydrides, LnHO (Ln = La, Ce, Pr, Nd), to include Ln Sm, Gd, Tb, Dy, Ho, Er, which has allowed observation an transition from anion-ordered fluorite structure (P4/nmm) for larger Ln3+ ions (La–Nd) disordered arrangement (Fm3̅m) smaller (Sm–Er). Structural analysis...
We report on the hydride (H–) conductivity in fluorite-type LnHO oxyhydrides (Ln = lanthanide) using samples prepared under high pressure. It is found that, despite its "stoichiometric" composition, anion-ordered phase La, Nd) exhibits (e.g., 2.3 × 10–5 S cm–1 for NdHO at 300 °C), while anion-disordered one Gd, Er) an ionic insulator. The systematic structural analysis combined with computational calculations has revealed indirect interstitial mechanism, where H– anions migrate between...
In this paper, we propose a selective sampling procedure to preferentially evaluate potential energy surface (PES) in part of the configuration space governing physical property interest. The proposed is based on machine learning method called Gaussian process (GP), which used construct statistical model PES for identifying region interest space. We demonstrate efficacy atomic diffusion and ionic conduction, specifically proton conduction well-studied proton-conducting oxide, barium...
Ion conductors comprising noncentrosymmetric frameworks have emerged as new functional materials. However, strongly correlated polarity functionality and ion transport not been achieved. Herein, we report a ferroelectric proton conductor, K2MnN(CN)4·H2O (1·H2O), exhibiting the strong correlation between its polar skeleton conductive ions that generate anomalous ferroelectricity via proton-bias phenomenon. The application of an electric field ±1 kV/cm (0.1 Hz) on 1·H2O at 298 K produced...
Layered anion order in Ba 2 H 3 X ( = halogen) stabilizes its high-symmetry structure, enabling excellent − conduction below 300°C.
Abstract The main approach for exploring metastable materials is via trial‐and‐error synthesis, and there limited understanding of how are kinetically stabilized. In this study, a phase superionic conductor, β ‐Li 3 YCl 6 , discovered through in situ X‐ray diffraction after heating mixture LiCl powders. While Cl − arrangement represented as hexagonal close packed structure both synthesized below 600 K stable α above K, the Li + Y 3+ determined by neutron brought about cell with 1/√3 ‐axis...
Perovskite oxyhydrides may find diverse applications, ranging from catalysis, topochemical synthesis to solid state ionics, but the understanding of their hydride transport behavior has remained limited. Here, gaseous hydrogen exchange and release experiments were analyzed using Kissinger method estimate activation energy (Ea) for H/D H2 in BaTiO3–xHx (x = 0.35–0.60) LaSrCoO3H0.70. It is revealed that, each at a given concentration (x), both provide similar Ea values. For with different x,...
We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on preferential selection of dominant points transport. The proposed generates numerous random samples entire energy surface (PES) from probabilistic Gaussian process model PES, which enables defining likelihood points. robustness and efficiency are demonstrated dozen cases proton diffusion in oxides, comparison with conventional nudge elastic band method.
A growing number of transition metal oxyhydrides have recently been reported, but they are all confined to perovskite-related structures with corner-shared octahedra. Using high pressure synthesis, we obtained vanadium BaVO3–xHx (0.3 ≤ x 0.8) a 6H-type hexagonal layer structure consisting face-shared as well Synchrotron X-ray and neutron diffraction measurements revealed that, in BaVO2.7H0.3, H– anions located selectively at the sites, supported by DFT calculations, while BaVO2.2H0.8...
Quality oxide-ion conductors are essential for clean-energy applications. Rare-earth-stabilized bismuth sesquioxide, δ-Bi2O3, exhibits a much greater conductivity at high temperatures than commonly used ZrO2- or CeO2-based electrolytes, but it suffers from serious degradation while annealing moderate of ∼773 K, which is the target temperature many Here, we demonstrate that novel set solute elements δ-Bi2O3 can significantly enhance long-term stability 773 K. A pure 0.035 S/cm K remains...
Perovskite-structured $\mathrm{AgNb}{\mathrm{O}}_{3}$ is a promising lead-free ferroelectric material that at room temperature exhibits weak behavior with large polarization under an applied electric field. Here we report first-principles molecular dynamics (FPMD) simulations of monocrystalline over range temperatures to examine the microscopic polarization-switching mechanism. Polarization switching found occur around 200 K and above; regardless whether commence from antiferroelectric Pbcm...
By using a high-pressure reaction, we prepared new oxynitride ZnTaO2N that crystallizes in centrosymmetric (R3̅c) high-temperature LiNbO3-type structure (HTLN-type). The stabilization of the HTLN-type down to low temperatures (at least 20 K) makes it possible investigate not only stability this phase, but also phase transition noncentrosymmetric (R3c) (LN-type) which is yet be clarified. Synchrotron and neutron diffraction studies combination with transmission electron microscopy show Zn...
This paper studies an entropy-based multi-objective Bayesian optimization (MBO). The entropy search is successful approach to optimization. However, for MBO, existing methods ignore trade-off among objectives or introduce unreliable approximations. We propose a novel MBO called Pareto-frontier (PFES) by considering the of Pareto-frontier, which essential notion optimality problem. Our can incorporate relation optimal values, and further, we derive analytical formula without introducing...
We synthesized a perovskite-type RbNbO