Abstract
The formation entropy of single vacancies and divacancies and the frequency factors entering in the diffusion constants are calculated for Cu and -Fe based on a pair-potential approach. For Cu a Morse and a Born-Mayer potential have been employed, for -Fe the potential of Chang and Graham. The calculations have been performed by a determinant method and partly also by the Green's-function method. The effects of the long-range displacements have been carefully estimated and are very important. For the Morse potential the formation entropy is for a single and for the divacancy in Cu, whereas the temperature-independent part of the diffusion constant is 0.12 and 3.7 /sec, respectively. For -Fe, the Chang-Graham potential leads to a formation entropy of and to a diffusion constant of 0.16 /sec for single vacancies.
- Received 17 August 1978
DOI:https://doi.org/10.1103/PhysRevB.19.5083
©1979 American Physical Society