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

Journal Article · 07 November 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5048781 · OSTI ID:1483368

^[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

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1483368

Report Number(s):: IS-J-9775

Journal Information:: Journal of Chemical Physics, Vol. 149, Issue 17; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited By (2)

Entropy and the Tolman Parameter in Nucleation Theory Schmelzer, Jürn W. P.; Abyzov, Alexander S.; Baidakov, Vladimir G. Entropy, Vol. 21, Issue 7 https://doi.org/10.3390/e21070670	journal	July 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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