17-21 June 2019
IMLAUER HOTEL PITTER SALZBURG
Europe/Vienna timezone
Deadline Full Paper Submission - 15 November 2018 (Paper Limitation - 6 pages)
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Contribution Oral Presentation

BRIDGING THE GAP BETWEEN ATOMISTIC AND MICROSTRUCTURE-SCALE SIMULATIONS OF SOLIDIFICATION: FROM A PERSPECTIVE OF LARGE-SCALE MOLECULAR DYNAMICS SIMULATION

Speakers

  • Prof. Yasushi SHIBUTA

Content

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 [1], and discussed heterogeneity in homogeneous nucleation [1] and decrease of the grain boundary mobility during the grain growth [2]. 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 [3]. 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 [4]. 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. [1] Y. Shibuta, et al., Nature Comm. 8 (2017) 10. [2] S. Okita, et al., Acta Mater. 153 (2018) 108. [3] Y. Shibuta, et al., Adv. Theor. Simul. 1 (2018) 1800065. [4] E. Miyoshi et al., Comp. Mater. Sci. 152 (2018) 118.