69 citations · 162 across the 13 of their papers we have counts for
13 papers
Spin Neural Network Potential for Magnetic Phase Transitions in Uranium Dioxide
Keita Kobayashi, Hiroki Nakamura, Mitsuhiro Itakura
Uranium dioxide (UO2) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contribu…
Specific Heat Anomalies and Local Symmetry Breaking in (Anti-)Fluorite Materials: A Machine Learning Molecular Dynamics Study
Keita Kobayashi, Hiroki Nakamura, Masahiko Okumura +2
Understanding the high-temperature properties of materials with (anti-)fluorite structures is crucial for their application in nuclear reactors. In this study, we employ machine le…
Self-learning hybrid Monte Carlo method for isothermal-isobaric ensemble: Application to liquid silica
Keita Kobayashi, Yuki Nagai, Mitsuhiro Itakura +1
Self-learning hybrid Monte Carlo (SLHMC) is a first-principles simulation that allows for exact ensemble generation on potential energy surfaces based on density functional theory.…
Density Functional Theory Study of Solute Cluster Growth Processes in Mg-Y-Zn LPSO Alloys
Mitsuhiro Itakura, Masatake Yamaguchi, Daisuke Egusa +1
Solute clusters in long period stacking order (LPSO) alloys play a key role in their idiosyncratic plastic behavior, for example kink formation and kink strengthening. Identifying…
Novel Cross-Slip Mechanism of Pyramidal Screw Dislocations in Magnesium
Mitsuhiro Itakura, Hideo Kaburaki, Masatake Yamaguchi +1
Compared to cubic metals, whose primary slip mode includes twelve equivalent systems, the lower crystalline symmetry of hexagonal close-packed metals results in a reduced number of…
Atomistic study on the cross-slip process of a screw <a> dislocation in magnesium
M. Itakura, H. Kaburaki, M. Yamaguchi +1
The cross-slip process of a screw a dislocation from the basal to the prismatic plane in magnesium was studied using the density functional theory and the molecular dynamics…