A new method for calculating the vacancy formation energy of typicalstructure metals
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    Abstract:

    Based on the model proposed by Tiwari and Patil, we improved the calculation method for surface energy, and calculated the vacancy formation energy for typical metals such as fcc, bcc and hcp metals. The calculated results and experimental values agree with each other when an energy modification coefficient is introduced. The energy modification coefficients of fcc, bcc and hcp metals are 1.292, 1.265 and 1.357, respectively. The proposed method can calculate and predict the vacancy formation energy of metals efficiently.

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张喜燕,赵新春,贾冲,刘庆.计算典型结构金属元素空位形成能的新方法[J].重庆大学学报,2008,31(12):1342~1345

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