A molecular dynamics study of heterogeneous nucleation at grain boundaries during solid-state phase transformations
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- 作者：H. Song songh3@mcmaster.ca" class="auth_mail" title="E-mail the corresponding author ; J.J. Hoyt ; hoytj@mcmaster.ca" class="auth_mail" title="E-mail the corresponding author
- 关键词：Heterogeneous nucleation ; Solid-state ; Classical nucleation theory ; Wulff shape ; Winterbottom construction ; Molecular dynamics
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：117
- 期：Complete
- 页码：151-163
- 全文大小：6021 K
文摘
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Solid-state nucleation is investigated through molecular dynamics simulations.
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A geometric model is demonstrated to evaluate the nucleus shape and free energy.
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The results agreed with theory prediction in the size and shape of the nucleus.
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A grain boundary pucker event is captured, which influents the nucleation process.