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Sun, Yang; Song, Huajing; Zhang, Feng; Yang, Lin; Ye, Zhuo
Ames Laboratory (AMES), Ames, IA (United States). Funding organisation: USDOE Office of Science - SC, Basic Energy Sciences (BES) (SC-22) (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)2018
Ames Laboratory (AMES), Ames, IA (United States). Funding organisation: USDOE Office of Science - SC, Basic Energy Sciences (BES) (SC-22) (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)2018
AbstractAbstract
[en] The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a “persistent embryo” method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleation of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. In conclusion, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.
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IS-J--9567; OSTIID--1422757; AC02-07CH11358; Available from https://www.osti.gov/pages/servlets/purl/1422757; DOE Accepted Manuscript full text, or the publishers Best Available Version will be available free of charge after the embargo period
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Journal Article
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Numerical Data
Journal
Physical Review Letters; ISSN 0031-9007;
; v. 120(8); vp

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