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; Mendelev, Mikhail I.; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1063/1.5048781

Title: Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

Abstract

The temperature dependence of the solid-liquid interfacial free energy, γ, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the nucleus shape is obtained from molecular dynamics simulations. The computed γ shows a linear dependence on the temperature. The values of γ extrapolated to the melting temperature agree well with previous data obtained by the capillary fluctuation method. Here, using the temperature dependence of γ, we estimate the nucleation free energy barrier in a wide temperature range from the classical nucleation theory. The obtained data agree very well with the results from the brute-force molecular dynamics simulations.

Authors:

^[1]; Zhang, Feng ^[1]; Song, Huajing ^[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

Publication Date:: Wed Nov 07 00:00:00 EST 2018

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1483368

Report Number(s):: IS-J-9775
Journal ID: ISSN 0021-9606

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 17; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Sun, Yang, Zhang, Feng, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, and Ho, Kai-Ming. Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5048781.

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                    Sun, Yang, Zhang, Feng, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, & Ho, Kai-Ming. Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation.  United States.  https://doi.org/10.1063/1.5048781

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                    Sun, Yang, Zhang, Feng, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, and Ho, Kai-Ming. Wed .  
"Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation".  United States.  https://doi.org/10.1063/1.5048781.  https://www.osti.gov/servlets/purl/1483368.

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@article{osti_1483368,

  title        = {Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation},

  author       = {Sun, Yang and Zhang, Feng and Song, Huajing and Mendelev, Mikhail I. and Wang, Cai-Zhuang and Ho, Kai-Ming},

  abstractNote = {The temperature dependence of the solid-liquid interfacial free energy, γ, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the nucleus shape is obtained from molecular dynamics simulations. The computed γ shows a linear dependence on the temperature. The values of γ extrapolated to the melting temperature agree well with previous data obtained by the capillary fluctuation method. Here, using the temperature dependence of γ, we estimate the nucleation free energy barrier in a wide temperature range from the classical nucleation theory. The obtained data agree very well with the results from the brute-force molecular dynamics simulations.},

  doi          = {10.1063/1.5048781},

  journal      = {Journal of Chemical Physics},

  number       = 17,

  volume       = 149,

  place        = {United States},

  year         = {Wed Nov 07 00:00:00 EST 2018},

  month        = {Wed Nov 07 00:00:00 EST 2018}

}

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Works referencing / citing this record:

Effects of dopants on the glass forming ability in Al-based metallic alloy
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Title: Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

Abstract

Citation Formats

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Effects of dopants on the glass forming ability in Al-based metallic alloy journal, February 2019

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Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh
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A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals
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Shape and area fluctuation effects on nucleation theory
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Correlation functions in the capillary wave model of the liquid–vapor interface
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Implementing molecular dynamics on hybrid high performance computers – short range forces
journal, April 2011

Seeding approach to crystal nucleation
journal, January 2016

Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach
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Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method
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Implementing molecular dynamics on hybrid high performance computers—Three-body potentials
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Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs–Cahn integration
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Crossover from nucleation to spinodal decomposition in a condensing vapor
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journal, April 2008

Numerical calculation of the rate of crystal nucleation in a Lennard‐Jones system at moderate undercooling
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Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach
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journal, February 2018

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Solid-liquid interfacial free energy out of equilibrium
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Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy
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