Contribution Oral Presentation
BRIDGING THE GAP BETWEEN ATOMISTIC AND MICROSTRUCTURE-SCALE SIMULATIONS OF SOLIDIFICATION: FROM A PERSPECTIVE OF LARGE-SCALE MOLECULAR DYNAMICS SIMULATION
- Prof. Yasushi SHIBUTA
Thanks to the recent advance in high-performance computing, the range of application of atomistic simulation is rapidly expanding. We have performed large-scale molecular dynamics (MD) simulations of solidification process including nucleation from undercooled melt and grain growth in the system , and discussed heterogeneity in homogeneous nucleation  and decrease of the grain boundary mobility during the grain growth . The space scale of the large-scale MD simulation in our approach already reaches that of the phase-field method (PFM), which creates a new possibility for bridging the gap between MD and PFM . For example, MD-generated microstructure is converted into interfacial profile of PFM to perform a direct comparison between MD and PFM at the same spatiotemporal scale . Moreover, the direct mapping of atomistic configuration into interfacial profiles of the phase-field model creates further new concept of the on-the-fly use of information combined with the data-driven technique. In the presentation, state-of-art collection of large-scale MD simulation of solidification will be introduced. Moreover, how MD simulation of solidification links to PFM will be discussed.  Y. Shibuta, et al., Nature Comm. 8 (2017) 10.  S. Okita, et al., Acta Mater. 153 (2018) 108.  Y. Shibuta, et al., Adv. Theor. Simul. 1 (2018) 1800065.  E. Miyoshi et al., Comp. Mater. Sci. 152 (2018) 118.