Open AccessMicrometer-scale molecular dynamics simulation of microstructure formation linked with multi-phase-field simulation in same space scale
Author(s) -
Yasushi Shibuta,
Shinji Sakane,
Eisuke Miyoshi,
Tomohiro Takaki,
Munekazu Ohno
Publication year - 2019
Publication title -
modelling and simulation in materials science and engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.687
H-Index - 82
eISSN - 1361-651X
pISSN - 0965-0393
DOI - 10.1088/1361-651x/ab1d28
Subject(s) - molecular dynamics , nucleation , microstructure , materials science , phase (matter) , scale (ratio) , length scale , supercomputer , crystallite , chemical physics , statistical physics , thermodynamics , mechanics , computational chemistry , composite material , computer science , physics , metallurgy , chemistry , parallel computing , quantum mechanics
The micrometer-scale polycrystalline microstructure is directly obtained from a 10 billion atom molecular dynamics (MD) simulation of the nucleation and growth of crystals from an undercooled melt, which is performed on a graphics processing unit-rich supercomputer. The grain size distribution in the as-grown microstructure obtained from the MD simulation largely deviates from that resulting from steady-state growth in ideal grain growth, whereas the distribution of the disorientation angle between grains in contact with each other basically agrees with a random distribution. The atomistic configuration of the polycrystalline microstructure is then converted into a phase-field profile (diffuse interface description) of a phase-field model (PFM) and the subsequent grain growth is examined by multi-phase-field (MPF) simulation. A significant achievement in this study is direct mapping of the atomistic configuration into the phase-field profile used in the MPF simulation since only representative parameters for larger-scale model (e.g. interatomic potentials for MD and interfacial parameters for PFM) are extracted from a smaller‐scale simulation in conventional multi-scale modeling. Our new achievement supported by high-performance supercomputing can be regarded as an evolution of multi-scale modeling, which we call inter-scale modeling to differentiate it from conventional multi-scale modeling.