The Formation and Migration Energy of Bivacancy in fcc Metals
In the work we propose a method for determining of the formation energy of bivacancy using molecular dynamics method. The key moment of the method for determining of the formation energy of bivacancy is the use of the value ζ, the minimum work that must be spent to remove one atom to infinity from the kink in the monatomic step on the surface of the crystal, calculated indirectly through the experimental data on the formation energy of the vacancy and the sublimation energy. The energy of migration of bivacancy in the work was determined from the temperature dependence of the diffusion coefficient when one bivacancy was introduced into the calculation block.
Mikhail D. Starostenkov, Aleksandr I. Potekaev, Sergey V. Dmitriev and Prof. P. Ya. Tabakov
G. M. Poletaev et al., "The Formation and Migration Energy of Bivacancy in fcc Metals", Journal of Metastable and Nanocrystalline Materials, Vol. 30, pp. 11-16, 2018