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

Abstract

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.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [2];  [3]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics
  3. 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
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
OSTI Identifier:
1422757
Alternate Identifier(s):
OSTI ID: 1422448
Report Number(s):
IS-J-9567
Journal ID: ISSN 0031-9007; PRLTAO; TRN: US1801653
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 120; Journal Issue: 8; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Nucleation

Citation Formats

Sun, Yang, Song, Huajing, Zhang, Feng, Yang, Lin, Ye, Zhuo, Mendelev, Mikhail I., Wang, Cai-Zhuang, and Ho, Kai-Ming. Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach. United States: N. p., 2018. Web. doi:10.1103/PhysRevLett.120.085703.
Sun, Yang, Song, Huajing, Zhang, Feng, Yang, Lin, Ye, Zhuo, Mendelev, Mikhail I., Wang, Cai-Zhuang, & Ho, Kai-Ming. Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach. United States. doi:10.1103/PhysRevLett.120.085703.
Sun, Yang, Song, Huajing, Zhang, Feng, Yang, Lin, Ye, Zhuo, Mendelev, Mikhail I., Wang, Cai-Zhuang, and Ho, Kai-Ming. Fri . "Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach". United States. doi:10.1103/PhysRevLett.120.085703. https://www.osti.gov/servlets/purl/1422757.
@article{osti_1422757,
title = {Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach},
author = {Sun, Yang and Song, Huajing and Zhang, Feng and Yang, Lin and Ye, Zhuo and Mendelev, Mikhail I. and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.120.085703},
journal = {Physical Review Letters},
number = 8,
volume = 120,
place = {United States},
year = {2018},
month = {2}
}

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Cited by: 9 works
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