69 citations · 162 across the 13 of their papers we have counts for
6 papers · 1 filter
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…
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…
First-Principles Study on the Mobility of Screw Dislocations in BCC Iron
Mitsuhiro Itakura, Hideo Kaburaki, Masatake Yamaguchi
The fully two-dimensional Peierls barrier map of screw dislocations in BCC iron has been calculated using the first principles method to identify the migration path of a dislocatio…