Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation : A Persistent-Embryo Approach
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. Thus, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2018 |
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| Erschienen: |
2018 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:120 |
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| Enthalten in: |
Physical review letters - 120(2018), 8 vom: 23. Feb., Seite 085703 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Sun, Yang [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 03.04.2018 Date Revised 03.04.2018 published: Print Citation Status MEDLINE |
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| doi: |
10.1103/PhysRevLett.120.085703 |
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| funding: |
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| PPN (Katalog-ID): |
NLM281990875 |
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| 245 | 1 | 0 | |a Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation |b A Persistent-Embryo Approach |
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| 500 | |a Date Revised 03.04.2018 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a 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. Thus, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Song, Huajing |e verfasserin |4 aut | |
| 700 | 1 | |a Zhang, Feng |e verfasserin |4 aut | |
| 700 | 1 | |a Yang, Lin |e verfasserin |4 aut | |
| 700 | 1 | |a Ye, Zhuo |e verfasserin |4 aut | |
| 700 | 1 | |a Mendelev, Mikhail I |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Cai-Zhuang |e verfasserin |4 aut | |
| 700 | 1 | |a Ho, Kai-Ming |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Physical review letters |d 1985 |g 120(2018), 8 vom: 23. Feb., Seite 085703 |w (DE-627)NLM099656183 |x 1079-7114 |7 nnns |
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