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 04:00:00 UTC 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 Laboratory (AMES), 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

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1422757

Report Number(s):: IS-J--9567

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

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (29)

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method Kumar, Shankar; Rosenberg, John M.; Bouzida, Djamal Journal of Computational Chemistry, Vol. 13, Issue 8 https://doi.org/10.1002/jcc.540130812	journal	October 1992
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling Torrie, G. M.; Valleau, J. P. Journal of Computational Physics, Vol. 23, Issue 2 https://doi.org/10.1016/0021-9991(77)90121-8	journal	February 1977
Crystalline nucleation in undercooled liquid nickel Filipponi, A.; Di Cicco, A.; De Panfilis, S. Acta Materialia, Vol. 124 https://doi.org/10.1016/j.actamat.2016.10.076	journal	February 2017
Implementing molecular dynamics on hybrid high performance computers – short range forces Brown, W. Michael; Wang, Peng; Plimpton, Steven J. Computer Physics Communications, Vol. 182, Issue 4 https://doi.org/10.1016/j.cpc.2010.12.021	journal	April 2011
Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh Brown, W. Michael; Kohlmeyer, Axel; Plimpton, Steven J. Computer Physics Communications, Vol. 183, Issue 3 https://doi.org/10.1016/j.cpc.2011.10.012	journal	March 2012
Implementing molecular dynamics on hybrid high performance computers—Three-body potentials Brown, W. Michael; Yamada, Masako Computer Physics Communications, Vol. 184, Issue 12 https://doi.org/10.1016/j.cpc.2013.08.002	journal	December 2013
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations Sosso, Gabriele C.; Chen, Ji; Cox, Stephen J. Chemical Reviews, Vol. 116, Issue 12 https://doi.org/10.1021/acs.chemrev.5b00744	journal	May 2016
Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation Sanz, E.; Vega, C.; Espinosa, J. R. Journal of the American Chemical Society, Vol. 135, Issue 40 https://doi.org/10.1021/ja4028814	journal	September 2013
Prediction of absolute crystal-nucleation rate in hard-sphere colloids Auer, Stefan; Frenkel, Daan Nature, Vol. 409, Issue 6823 https://doi.org/10.1038/35059035	journal	February 2001
Anomalously slow crystal growth of the glass-forming alloy CuZr Tang, Chunguang; Harrowell, Peter Nature Materials, Vol. 12, Issue 6 https://doi.org/10.1038/nmat3631	journal	April 2013
Lattice mold technique for the calculation of crystal nucleation rates Espinosa, Jorge R.; Sampedro, Pablo; Valeriani, Chantal Faraday Discussions, Vol. 195 https://doi.org/10.1039/C6FD00141F	journal	January 2016
Numerical prediction of absolute crystallization rates in hard-sphere colloids Auer, S.; Frenkel, D. The Journal of Chemical Physics, Vol. 120, Issue 6 https://doi.org/10.1063/1.1638740	journal	February 2004
Test of classical nucleation theory via molecular-dynamics simulation Bai, Xian-Ming; Li, Mo The Journal of Chemical Physics, Vol. 122, Issue 22 https://doi.org/10.1063/1.1931661	journal	June 2005
Evaluating nucleation rates in direct simulations Chkonia, Guram; Wölk, Judith; Strey, Reinhard The Journal of Chemical Physics, Vol. 130, Issue 6 https://doi.org/10.1063/1.3072794	journal	February 2009
Numerical calculation of the rate of crystal nucleation in a Lennard‐Jones system at moderate undercooling Rein ten Wolde, Pieter; Ruiz‐Montero, Maria J.; Frenkel, Daan The Journal of Chemical Physics, Vol. 104, Issue 24 https://doi.org/10.1063/1.471721	journal	June 1996
The crystal-fluid interfacial free energy and nucleation rate of NaCl from different simulation methods Espinosa, Jorge R.; Vega, Carlos; Valeriani, Chantal The Journal of Chemical Physics, Vol. 142, Issue 19 https://doi.org/10.1063/1.4921185	journal	May 2015
Seeding approach to crystal nucleation Espinosa, Jorge R.; Vega, Carlos; Valeriani, Chantal The Journal of Chemical Physics, Vol. 144, Issue 3 https://doi.org/10.1063/1.4939641	journal	January 2016
Nucleation of urea from aqueous solution: Structure, critical size, and rate Mandal, Taraknath; Larson, Ronald G. The Journal of Chemical Physics, Vol. 146, Issue 13 https://doi.org/10.1063/1.4979141	journal	April 2017
Escaping free-energy minima Laio, A.; Parrinello, M. Proceedings of the National Academy of Sciences, Vol. 99, Issue 20 https://doi.org/10.1073/pnas.202427399	journal	September 2002
A simple empirical N -body potential for transition metals Finnis, M. W.; Sinclair, J. E. Philosophical Magazine A, Vol. 50, Issue 1 https://doi.org/10.1080/01418618408244210	journal	July 1984
Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu Mendelev, M. I.; Kramer, M. J.; Becker, C. A. Philosophical Magazine, Vol. 88, Issue 12 https://doi.org/10.1080/14786430802206482	journal	April 2008
Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys Mendelev, M. I.; Kramer, M. J.; Ott, R. T. Philosophical Magazine, Vol. 89, Issue 11 https://doi.org/10.1080/14786430902832773	journal	April 2009
Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr ₂ alloy Mendelev, M. I.; Kramer, M. J.; Hao, S. G. Philosophical Magazine, Vol. 92, Issue 35 https://doi.org/10.1080/14786435.2012.712220	journal	July 2012
Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation Wilson, S. R.; Mendelev, M. I. Philosophical Magazine, Vol. 95, Issue 2 https://doi.org/10.1080/14786435.2014.995742	journal	December 2014
Bond-orientational order in liquids and glasses Steinhardt, Paul J.; Nelson, David R.; Ronchetti, Marco Physical Review B, Vol. 28, Issue 2 https://doi.org/10.1103/PhysRevB.28.784	journal	July 1983
Nucleation Barriers for the Liquid-To-Crystal Transition in Ni: Experiment and Simulation Bokeloh, J.; Rozas, R. E.; Horbach, J. Physical Review Letters, Vol. 107, Issue 14 https://doi.org/10.1103/PhysRevLett.107.145701	journal	September 2011
How Reproducible Are Dynamic Heterogeneities in a Supercooled Liquid? Widmer-Cooper, Asaph; Harrowell, Peter; Fynewever, H. Physical Review Letters, Vol. 93, Issue 13 https://doi.org/10.1103/PhysRevLett.93.135701	journal	September 2004
Matching Glass-Forming Ability with the Density of the Amorphous Phase Li, Y.; Guo, Q.; Kalb, J. A. Science, Vol. 322, Issue 5909 https://doi.org/10.1126/science.1163062	journal	December 2008
Understanding the Glass-forming Ability of Cu ₅₀ Zr ₅₀ Alloys in Terms of a Metastable Eutectic Wang, W. H.; Lewandowski, J. J.; Greer, A. L. Journal of Materials Research, Vol. 20, Issue 9 https://doi.org/10.1557/jmr.2005.0302	journal	September 2005

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Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models Ren, Shang; Sun, Yang; Zhang, Feng Soft Matter, Vol. 14, Issue 45 https://doi.org/10.1039/c8sm01415a	journal	January 2018
Nucleus-size pinning for determination of nucleation free-energy barriers and nucleus geometry Sharma, Abhishek K.; Escobedo, Fernando A. The Journal of Chemical Physics, Vol. 148, Issue 18 https://doi.org/10.1063/1.5021602	journal	May 2018
Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation Sun, Yang; Zhang, Feng; Song, Huajing The Journal of Chemical Physics, Vol. 149, Issue 17 https://doi.org/10.1063/1.5048781	journal	November 2018
Interfacial free energy of a liquid-solid interface: Its change with curvature Montero de Hijes, P.; Espinosa, Jorge R.; Sanz, Eduardo The Journal of Chemical Physics, Vol. 151, Issue 14 https://doi.org/10.1063/1.5121026	journal	October 2019
Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys Mendelev, M. I.; Sun, Y.; Zhang, F. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5131500	journal	December 2019
Effects of dopants on the glass forming ability in Al-based metallic alloy Sun, Yang; Zhang, Feng; Yang, Lin Physical Review Materials, Vol. 3, Issue 2 https://doi.org/10.1103/physrevmaterials.3.023404	journal	February 2019
Effects of Dopants on the Glass Forming Ability in Al-Based Metallic Alloy Ph. D., Yang Sun,; Zhang, Feng; Yang, Lin SSRN Electronic Journal https://doi.org/10.2139/ssrn.3289659	journal	January 2018

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