Calculation of crystal-melt interfacial free energy of Cu by molecular dynamics simulation

Hua Guang Zhou; Xin Lin; Meng Wang; Wei Dong Huang

doi:10.7498/aps.62.056803

Calculation of crystal-melt interfacial free energy of Cu by molecular dynamics simulation

Hua Guang Zhou
, Xin Lin
, Meng Wang
, Wei Dong Huang

材料学院

Northwestern Polytechnical University Xian

科研成果: 期刊稿件 › 文章 › 同行评审

1 引用（Scopus）

摘要

The growing and melting of crystal nuclei in liquid Cu are investigated by molecular dynamics simulation. The critical under-cooling is proportional to the reciprocle of the nanoparticle radius. The Gibbs-Thomson coefficient of Cu is 1.12 × 10^-7K·m. Then the crystal-melt interfacial free energy of Cu is 0.146 J/m² estimated from the Gibbs-Thomson coefficient, and the Turnbull coefficient of Cu is 0.416. All the values by simulation are consistent with the experimental results of Turnbull.

源语言	英语
期刊论文编号	056803
期刊	Wuli Xuebao/Acta Physica Sinica
卷	62
期	5
DOI	https://doi.org/10.7498/aps.62.056803
出版状态	已出版 - 5 3月 2013

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title = "Calculation of crystal-melt interfacial free energy of Cu by molecular dynamics simulation",

abstract = "The growing and melting of crystal nuclei in liquid Cu are investigated by molecular dynamics simulation. The critical under-cooling is proportional to the reciprocle of the nanoparticle radius. The Gibbs-Thomson coefficient of Cu is 1.12 {\texttimes} 10-7K·m. Then the crystal-melt interfacial free energy of Cu is 0.146 J/m2 estimated from the Gibbs-Thomson coefficient, and the Turnbull coefficient of Cu is 0.416. All the values by simulation are consistent with the experimental results of Turnbull.",

keywords = "Classical nucleation theory, Gibbs-Thomson effect, Molecular dynamics",

author = "Zhou, \{Hua Guang\} and Xin Lin and Meng Wang and Huang, \{Wei Dong\}",

year = "2013",

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day = "5",

doi = "10.7498/aps.62.056803",

language = "英语",

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journal = "Wuli Xuebao/Acta Physica Sinica",

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TY - JOUR

T1 - Calculation of crystal-melt interfacial free energy of Cu by molecular dynamics simulation

AU - Zhou, Hua Guang

AU - Lin, Xin

AU - Wang, Meng

AU - Huang, Wei Dong

PY - 2013/3/5

Y1 - 2013/3/5

N2 - The growing and melting of crystal nuclei in liquid Cu are investigated by molecular dynamics simulation. The critical under-cooling is proportional to the reciprocle of the nanoparticle radius. The Gibbs-Thomson coefficient of Cu is 1.12 × 10-7K·m. Then the crystal-melt interfacial free energy of Cu is 0.146 J/m2 estimated from the Gibbs-Thomson coefficient, and the Turnbull coefficient of Cu is 0.416. All the values by simulation are consistent with the experimental results of Turnbull.

AB - The growing and melting of crystal nuclei in liquid Cu are investigated by molecular dynamics simulation. The critical under-cooling is proportional to the reciprocle of the nanoparticle radius. The Gibbs-Thomson coefficient of Cu is 1.12 × 10-7K·m. Then the crystal-melt interfacial free energy of Cu is 0.146 J/m2 estimated from the Gibbs-Thomson coefficient, and the Turnbull coefficient of Cu is 0.416. All the values by simulation are consistent with the experimental results of Turnbull.

KW - Classical nucleation theory

KW - Gibbs-Thomson effect

KW - Molecular dynamics

UR - https://www.scopus.com/pages/publications/84875597310

U2 - 10.7498/aps.62.056803

DO - 10.7498/aps.62.056803

M3 - 文章

AN - SCOPUS:84875597310

SN - 1000-3290

VL - 62

JO - Wuli Xuebao/Acta Physica Sinica

JF - Wuli Xuebao/Acta Physica Sinica

IS - 5

M1 - 056803

ER -

Calculation of crystal-melt interfacial free energy of Cu by molecular dynamics simulation

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