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摘要: 以Foiles、Baskes和Daw提出的嵌入原子势(EAM)为基础,并结合Vinet-Rose形式的普适物态方程,建立了金属铜原子间的EAM势。在此基础上,用EAM势和第一原理微扰理论方法计算了高压下铜的声子谱和弹性系数。通过适当地调整嵌入原子势参数,这两种方法几乎能够给出完全一致的结果。而且,晶格振动声子谱和比热的理论值与实验值符合得也非常好。
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关键词:
- 密度泛函微扰论 /
- 铜高压声子谱 /
- 嵌入原子势(EAM)
Abstract: Based on the embbeded atom method (EAM) of Foiles, Baskes and Daw, We have established the EAM potential of Copper by using Vinet-Rose universal equation of state. Phonon spectrum and elastic constant of copper at high pressure are calculated by first principle perturbation theory and embedded atom methods. Through properly adjustment of the parameters in EAM potential, we get almostly the same results for the two methods. Furthermore the spectrum of phonons and the specific heat of lattice are all coincide with the experimental values.-
Key words:
- perturbation theory of DFT /
- phonon spectrum of Copper /
- EAM potential
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