RESEARCH PAPER · Computational Materials Science · 2021
Atomistic modeling of meso-timescale processes with SEAKMC: A perspective and recent developments
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Saddle point sampling using scaled normal coordinates
Computational Materials Science · 2021-08-25
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Read original paper ↗ ·Molecular dynamics simulations to quantify the interaction of a rigid and impenetrable precipitate with an edge dislocation in Cu
Computational Materials Science · 2022-04-23
K. Tsugawa, Sho Hayakawa, Yuuki Iwase, T. Okita, Katsuyuki Suzuki, Mitsuhiro Itakura, Masaatsu Aichi
Read original paper ↗ ·Discovery of multimechanisms of screw dislocation interaction in bcc iron from open-ended saddle point searches
Physical Review Materials · 2022-12-05
Xiaoyang Wang, Yifan Wang, Wei Cai, Haixuan Xu
Read original paper ↗ ·Long-timescale transformations of self-interstitial atom clusters of Cu using the SEAKMC method: The effect of setting an activation energy threshold for saddle point searches
Computational Materials Science · 2022-12-19
Sho Hayakawa, Y. Yamamoto, T. Okita, Mitsuhiro Itakura, Katsuyuki Suzuki
Read original paper ↗ ·An ab initio approach to anisotropic alloying into the Si(001) surface
Physical Chemistry Chemical Physics · 2023-01-01
D. V. Prodan, Georgii Vitalievich Paradezhenko, Dmitry I. Yudin, Anastasiia A. Pervishko
Read original paper ↗ ·Meso-timescale atomistic simulations on coalescence process of He bubbles in Fe by SEAKMC method
Computational Materials Science · 2023-07-21
Y. Yamamoto, Sho Hayakawa, T. Okita, Mitsuhiro Itakura
Read original paper ↗ ·Electrochemical Degradation of Pt3Co Nanoparticles Investigated by Off-Lattice Kinetic Monte Carlo Simulations with Machine-Learned Potentials
ACS Catalysis · 2023-11-30
Jisu Jung, Suyeon Ju, Purun-hanul Kim, Deokgi Hong, Wonseok Jeong, Jinhee Lee, Seungwu Han, Sungwoo Kang
Read original paper ↗ ·Multiscale modeling of crystal defects in structural materials
MRS Bulletin · 2024-01-17
Jian Wang, Haixuan Xu, Huajian Gao, David L. McDowell
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