Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

Sun, Yang; Song, Huajing; Zhang, Feng; Yang, Lin; Ye, Zhuo; Mendelev, Mikhail I.; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1103/PhysRevLett.120.085703

Title: Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

Journal Article · Fri Feb 23 00:00:00 EST 2018 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.120.085703· OSTI ID:1422757

Sun, Yang ^[1]; Song, Huajing ^[1]; Zhang, Feng ^[1]; Yang, Lin ^[1]; Ye, Zhuo ^[1]; Mendelev, Mikhail I. ^[1]; Wang, Cai-Zhuang ^[2]; Ho, Kai-Ming ^[3]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics; Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale and Dept. of Physics

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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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Energy Research Scientific Computing Center (NERSC); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1422757

Alternate ID(s):: OSTI ID: 1422448

Report Number(s):: IS-J-9567; PRLTAO; TRN: US1801653

Journal Information:: Physical Review Letters, Vol. 120, Issue 8; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 42 works

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