| Ab Initio Molecular Dynamics Simulations on Structural Properties of Liquid In20Sn80 |
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| 作者姓名： | 赵刚 刘长松 朱震刚 |
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| 作者单位： | KeyLaboratoryofMaterialsPhysics,InstituteofSolidStatePhysics,ChineseAcademySciences,POBOX1129,Hefei230031 |
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| 摘 要： | Ab initio molecular dynamics simulations on liquid ln2oSnso alloy are carried out at six different temperatures from 798 K to 1193 K. The temperature dependences of binding energy, volume, pair-correlation function and structure factor are studied. The first-peak position of our calculated pair correlation function is in agreement with the experimental data. A shoulder is reproduced in the high wave number side of the first peak in our calculated structure factor, implying the existence of the residual directional bonds of Sn atoms in liquid In20Sn80 alloy. The first-peak height of our calculated structure factor and the coordination number of Sn atom decrease more sharply in the low-temperature region from 798 K to 986 K than that in the high-temperature region from 986 K to 1193K, suggesting that a discontinuous structural change may occur at around 986K in liquid In20Sn80 alloy.
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| 关 键 词： | 分子动力学 模拟技术 合金 存在性 调和性 |
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