Equilibrium concentration and diffusivity of vacancies in Ge: An atomistic study with an improved interatomic potential

An improved Stillinger-Weber-type potential for Ge is developed by adjusting the three-body parameters in such a manner that lattice parameter and cohesive energy are preserved, and the elastic constants and the melting point are reproduced satisfactorily. The dependence of the equilibrium concentration and the diffusivity of vacancies on the temperature as well as the contribution of vacancies to self-diffusion are determined by atomistic simulations and by thermodynamic considerations. The calculations are performed in the temperature range between 600 and 1100 K. The enthalpies and entropies for formation and migration are estimated. Similar investigations are performed for self-interstitials in order to check whether their contribution to self-diffusion in Ge can be neglected, as shown experimentally. Finally, the self-diffusion coefficient and the equilibrium concentration of vacancies are compared with experimental data from the literature.