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

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:
ORCiD logo [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:
Report Number(s):
IS-J-9775
Journal ID: ISSN 0021-9606
Grant/Contract Number:
AC02-07CH11358
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)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1483368

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., Web. doi:10.1063/1.5048781.
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. doi:10.1063/1.5048781.
Sun, Yang, Zhang, Feng, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, and Ho, Kai-Ming. 2018. "Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation". United States. doi:10.1063/1.5048781.
@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 = {2018},
month = {11}
}