A new method for calculating the vacancy formation energy of typical structure metals |
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| Affiliation: | College of Material science and Engineering, National Engineering Research Center for Magnesium Auoys, Chongqing University, Chongqing, 400030, P.R.China; Physical Science and Engineering Technology School, Guangxi University, Nanning, 530004, P.R.China; College of Material Science and Engineering, Southwest Jiao tong University, Chengdu Sichuan 610031, P.R.China;College of Material Science and Engineering, Southwest Jiao tong University, Chengdu Sichuan 610031, P.R.China;College of Material Science and Engineering, Southwest Jiao tong University, Chengdu Sichuan 610031, P.R.China;College of Material science and Engineering, National Engineering Research Center for Magnesium Auoys, Chongqing University, Chongqing, 400030, P.R.China |
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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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| Keywords: | point defect vacancy vacancy formation energy surface energy cohesive energy |
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