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中国物理学会期刊

Cu固液界面能的分子动力学计算

CSTR: 32037.14.aps.62.056803

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

CSTR: 32037.14.aps.62.056803
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  • 本文使用分子动力学方法对液相Cu中不同半径晶胚的生长和熔化行为进行了研究. 随着半径的增加, 晶胚生长的临界温度升高. 临界形核过冷度和晶胚半径倒数成正比关系, 这和经典形核理论一致. 由上述关系计算得到Cu的Gibbs-Thomson系数为1.12×10-7 K·m, Cu的固液界面能为0.146 J/m2, Cu的Turnbull系数为0.416, 这些计算值均与实验值一致.

     

    The growing and melting of crystal nuclei in liquid Cu are investigated by molecular dynamics simulation. The critical undercooling is proportional to the reciprocle of the nanoparticle radius. The Gibbs-Thomson coefficient of Cu is 1.12× 10-7 K·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.

     

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