3 papers
cond-mat.mtrl-sci2026
Metadynamics for Vacancy Dynamics in Crystals
Kazuaki Toyoura, Shunya Yamada
We propose a metadynamics-based (MetaD-based) approach to construct the free energy surface (FES) for vacancy dynamics in crystals. In this approach, the vacancy FES can be constru…
cond-mat.mtrl-sci2026
A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals
Shunya Yamada, Kazuaki Toyoura
We propose two metadynamics (MetaD)-based methodologies for efficiently mapping free energy surfaces (FESs) of multiple interacting carriers diffusing in crystalline solids. Our ap…
cond-mat.mtrl-sci2024
Nuclear Quantum Effects on Proton Diffusivity in Perovskite Oxides
Shunya Yamada, Kansei Kanayama, Kazuaki Toyoura
In the present study, the nuclear quantum effects (NQEs) on proton diffusivity in oxides were evaluated by molecular dynamics (MD) simulations with the quantum thermal bath (QTB) b…