Calculations of vacancy formation and migration energies offcc Cs by the LMTO-method: Application to self diffusion Academic Article uri icon


  • Vacancy formation and migration energies offcc Cs were calculated from first principles by the LMTO-method. The change in slope of the Arrhenius curve for the diffusion coefficient as a function of temperature is discussed and its occurrence is explained by vacancies concentration dependence of the energy of formation. The frequency of vibration and the jump probability of an atom were calculated and it is shown that they are direction dependent.

publication date

  • January 12, 1993