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FCC晶体弹性常数的分子动力学模拟及其适用性
引用本文:陈丽.FCC晶体弹性常数的分子动力学模拟及其适用性[J].机械工程学报,2005,41(9):46-50.
作者姓名:陈丽
作者单位:西安交通大学机械工程学院,西安,710049
摘    要:采用SC势,通过对晶体在体积膨胀、单向拉伸和纯剪3种受力状态下的分子动力学模拟。求得了Ag、Au、Cu、Ni、Pd和Pt等6种常用的面心立方(FCC)晶体的3个独立的弹性常数。选取不同大小的计算元胞所得的计算结果几乎不变,说明了此弹性常数的计算方法稳定性良好。为考察计算结果的正确性,将其与参考文献中的试验结果进行了比较,二者取得了很好的一致。进而以无限长纳米杆为例,讨论了弹性常数对于实际的纳米器件的适用性问题。结果表明,当纳米器件尺寸很小时,尺寸效应会造成这些弹性常数失效,而只有当其尺寸足够大时, 这些弹性常数才能具有实际的应用价值。

关 键 词:分子动力学  弹性常数  FCC晶体  适用性  尺寸效应
修稿时间:2004年10月16

CALCULATION AND APPLICABILITY ANALYSIS FOR ELASTIC CONSTANTS OF FCC CRYSTAL
Chen Li.CALCULATION AND APPLICABILITY ANALYSIS FOR ELASTIC CONSTANTS OF FCC CRYSTAL[J].Chinese Journal of Mechanical Engineering,2005,41(9):46-50.
Authors:Chen Li
Abstract:Using SC potential, molecular dynamic simulation is made under three conditions such as volume expansion, tensile deformation and shear deformation. Then three independent elastic constants of FCC crystal such as Ag, Au, Cu, Ni, Pd and Pt are obtained. Under different scale models the elastic constants are almost same, which shows the calculation method is successful. The calculated result agrees with the experimental one very well. Then the applicability of these elastic constants to nanodevices is analyzed here. The conclusion indicates that the calculated elastic constants can not be used directly to nanodevices of tiny size because of size effect. At the same time, when the nanodevices is big enough, these elastic constants should work well.
Keywords:Molecular dynamic Elastic constants FCC crystal Applicability Size effect
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