Mechanical Stability of Crystal Lattic of EAM Potential
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摘要: 推導出用EAM(embedded-atom method)勢表達的力學穩定性判據,給出了確定勢函數適用范圍的理論判據及相應的數值方法。應用該方法計算不僅可以確定EAM勢的可靠性及適用范圍,而且可以得到材料的理論拉伸強度和與之相應的應變值、材料的理論應力-應變曲線以及材料的晶格常數、彈性常數、結合能等。
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關鍵詞:
- EAM勢 /
- 力學穩定性判據 /
- 理論拉伸強度 /
- 勢函數的可靠性及適用范圍
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. -

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