Vacancy Formation Energy of Metals

Abstract:

In this work, we investigated and discussed the experimental and theoretical data of the vacancy formation energy E_v. The results of calculations in the continuum model of the solids and the model of interaction between a pair of neutral atoms, as well as the results of ab initio methods using various exchange – correlation functionals, are analyzed. It was found that the experimental and theoretical values of the vacancy formation energy have an adjusted coefficient of determination R² close to 0.80. The relationship between the calculated vacancy formation energy and the sublimation enthalpy most closely corresponds to the relation E_v = ΔH_s/3 for the results obtained on the basis of continuum model and model of interaction between a pair of atoms. The vacancy formation energy most closely correlates with the melting enthalpy ΔH_m. The adjusting coefficient of determination R² of this relation is 0.87 in comparison with 0.71 and 0.84 for the sublimation enthalpy and the evaporation enthalpy, respectively.

• Periodical: Key Engineering Materials (Volume 861)
• Pages: 46-51
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.861.46
• Online since: September 2020
• Authors: Yuri N. Starodubtsev, Vladimir S. Tsepelev*, Kai Ming Wu, Yekaterina A. Kochetkova, Nadezhda P. Tsepeleva
• Keywords: Melting Enthalpy, Metal, Sublimation Enthalpy, Vacancy Formation Energy

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