Full-potential calculations of the temperature dependence of self-diffusion coefficients : application to Cs Academic Article uri icon

abstract

  • The change is slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurance is explained by vacancies concentration dependence of the formation energy. It is shown that a sign of the mixing energy parameter of the regular solid solution of vacancies in pure metals is closely connected with the sign of the curvature of the diffusion plot. For the analysis of this plot as well as for the estimation of other parameters of self diffusion of bce Cs we used the total energy calculations based on the Full Potential LMTO method.

publication date

  • November 1, 1993