期刊
NATURE COMMUNICATIONS
卷 8, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41467-017-00017-5
关键词
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资金
- Japan Society for the Promotion of Science (JSPS), Japan [25289266, 16H04490]
- 23th Iron and Steel Institute of Japan (ISIJ) Research Promotion Grants from the ISIJ
- Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures
- High Performance Computing Infrastructure in Japan
- MEXT
- Grants-in-Aid for Scientific Research [16H04490] Funding Source: KAKEN
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.
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