分子动力学模拟纳米晶体银的结构和性能

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通过分子动力学方法,采用以局域密度(LDA)近似和二阶动量矩(SMA)近似为基础的多体势函数,模拟了纳米面心立方晶体银的结构,对模拟的结果进了不同尺寸的纳米晶体的能量分布,弹性常数,表面能及熔点等计算,并与相应的实验结果进行了比较,结果表明采用此多体势函数模拟纳米晶体的结构和性能,比用其它势函数更精确,与实验结果更吻合。
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