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Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal
Open accessAbstract
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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Cited by
Jiang, X., Kuklin, A. V., Baev, A., Ge, Y., Ågren, H., Zhang, H., & Prasad, P. N. (2020) · Physics Reports · doi:10.1016/j.physrep.2019.12.006 · Cited by 914
Unsupervised machine learning in atomistic simulations, between predictions and understanding
Ceriotti, M. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5091842 · Cited by 173
Fort, K. L., van de Waterbeemd, M., Boll, D., Reinhardt-Szyba, M., Belov, M. E., Sasaki, E., Zschoche, R., Hilvert, D., Makarov, A. A., & Heck, A. J. R. (2018) · The Analyst · doi:10.1039/c7an01629h · Cited by 122
Metadata
- Authors
- Shibuta, Y., Sakane, S., Miyoshi, E., Okita, S., Takaki, T., & Ohno, M.
- Venue
- Nature Communications
- Published
- 2017-04-05
- Volume
- 8
- Issue
- 1
- Pages
- 10-10
- ISSN
- 2041-1723 (ISSN-L)
- OpenAlex
- W2600784433
- Cited by
- 294
- References
- 0
- FWCI
- 14.57
- Type
- journal article
- Language
- en
- Open access
- gold
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- Shibuta, Y., Sakane, S., Miyoshi, E., Okita, S., Takaki, T., & Ohno, M. (2017). Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal. Nature Communications. https://doi.org/10.1038/s41467-017-00017-5
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