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基于臨界晶胚法的Ni固液界面能分子動(dòng)力學(xué)計(jì)算
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國(guó)家自然科學(xué)基金(50901061和50971102);國(guó)家重點(diǎn)基礎(chǔ)研究發(fā)展計(jì)劃“973”(2011CB610402);高等學(xué)校學(xué)科創(chuàng)新引智計(jì)劃(08040);西北工業(yè)大學(xué)凝固技術(shù)國(guó)家重點(diǎn)實(shí)驗(yàn)室基金(02-TZ-2008)


Molecular Dynamics Calculation of Crystal-Melt Interfacial Free Energy of Ni by the Critical Nucleus Method
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    摘要:

    使用分子動(dòng)力學(xué)法,研究不同半徑的Ni晶胚在其液相中的生長(zhǎng)及熔化行為。研究發(fā)現(xiàn),一定半徑的晶胚存在臨界形核溫度,高于這個(gè)溫度,晶胚生長(zhǎng);低于這個(gè)溫度,晶胚熔化,并且臨界形核溫度與晶胚半徑的倒數(shù)成線性關(guān)系,這和經(jīng)典形核理論以及Gibbs-Thomson模型的描述一致?;谂R界晶胚演化的分子動(dòng)力學(xué)模擬方法得到了金屬Ni的Gibbs-Thomson系數(shù)為1.56×10-7 K·m,并獲得了Ni的固液界面能為0.211 J/m2,結(jié)果與實(shí)驗(yàn)測(cè)量值一致。

    Abstract:

    The growth and melting of nuclei with different radii in liquid Ni have been investigated by molecular dynamics simulation. The result shows that a critical nucleus is not stable and will either grow or melt at certain undercooling temperature. By calculating the upper limit of the growth temperature and the lower limit of the melt temperature, the critical nucleation temperatures for different nucleus radii can be determined, which has a linear relationship with the inverse of the nucleus radius, in accordance with classical nucleation theory and Gibbs-Thomson model. The Gibbs-Thomson coefficient of 1.56×10-7 K·m and the crystal-melt interfacial free energy of 0.211 J/m2 are obtained based on the molecular dynamics simulation of critical nucleus evolution for Ni system, consistent with the experimental results.

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周化光,王 猛,林 鑫,黃衛(wèi)東.基于臨界晶胚法的Ni固液界面能分子動(dòng)力學(xué)計(jì)算[J].稀有金屬材料與工程,2013,42(6):1205~1209.[Zhou Huaguang, Wang Meng, Lin Xin, Huang Weidong. Molecular Dynamics Calculation of Crystal-Melt Interfacial Free Energy of Ni by the Critical Nucleus Method[J]. Rare Metal Materials and Engineering,2013,42(6):1205~1209.]
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  • 收稿日期:2012-06-25
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