EAM势晶格的力学稳定性
Mechanical Stability of Crystal Lattic of EAM Potential
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摘要: 推导出用EAM(embedded-atom method)势表达的力学稳定性判据,给出了确定势函数适用范围的理论判据及相应的数值方法。应用该方法计算不仅可以确定EAM势的可靠性及适用范围,而且可以得到材料的理论拉伸强度和与之相应的应变值、材料的理论应力-应变曲线以及材料的晶格常数、弹性常数、结合能等。Abstract: The reliability and suitability of EAM potentials can be identified by making a numerical calculation from the point of the view of mechanical stability of cubic crystals under uniaxial external force,the general theory of the mechanical stability is presented letter.Using the numerical method the theoretical strength,corresponding strain,atom cohesive energy,and elastic constants of the crystals can be also obtained.