Preliminary Study of the Trends in Monovacancy Formation Energy of Metals

Abstract

The monovacancy formation energy has been calculated for the various metal series of the periodic table within the local density approximation of the density functional theory. The calculations were done using the full potential Kohn-Korringa-Rostoker (FP-KKR) approach and the ab initio relaxed core pseudopotential in combination with the supercell approach. The results obtained from these calculations are in good agreement with experimental values obtained from positron annihilation rates. An interpretation of the trends in the variation of the formation energies through these metal series is also presented.


(Nigeria Journal of Pure and Applied Physics: 2003 2 (1): 28-33)