A new method for calculating the vacancy formation energy of typicalstructure 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.
