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Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal

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Title: Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal
Authors: Shibuta, Yasushi Browse this author
Sakane, Shinji Browse this author
Miyoshi, Eisuke Browse this author
Okita, Shin Browse this author
Takaki, Tomohiro Browse this author
Ohno, Munekazu Browse this author →KAKEN DB
Issue Date: 5-Apr-2017
Publisher: Nature Publishing Group
Journal Title: Nature communications
Volume: 8
Start Page: 10
Publisher DOI: 10.1038/s41467-017-00017-5
Abstract: Can completely homogeneous nucleation occur? Large scale molecular dynamics simulations performed on a graphics-processing-unit rich supercomputer can shed light on this long-standing issue. Here, a billion-atom molecular dynamics simulation of homogeneous nucleation from an undercooled iron melt reveals that some satellite-like small grains surrounding previously formed large grains exist in the middle of the nucleation process, which are not distributed uniformly. At the same time, grains with a twin boundary are formed by heterogeneous nucleation from the surface of the previously formed grains. The local heterogeneity in the distribution of grains is caused by the local accumulation of the icosahedral structure in the undercooled melt near the previously formed grains. This insight is mainly attributable to the multi-graphics processing unit parallel computation combined with the rapid progress in high-performance computational environments.
Type: article
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 大野 宗一

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