A modified Green function technique for the calculation of lattice distortion surrounding interstitials
Year: 1973
Type: article
Abstract: The Green function technique for the calculation of lattice distortion surrounding point defects is modified to enable the treatment of interstitial defects. The modification consists in treating a selected region immediately surrounding the interstitial formally as a cluster of n+1 interstitials and n vacancies. This region, called the interstitial 'core', includes atoms which are displaced by large amounts from their normal lattice sites and therefore cannot be treated within the standard harmonic approximation. The method is illustrated by a calculation for the (111) split crowdion configuration in tungsten. Displacement fields are calculated for two separate interatomic potentials, one fitted to the phonon spectrum and the other to elastic constants. Predicted atomic relaxations for both potentials are quite similar.
Authors: R Benedek, P S Ho
Institution: Cornell University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
Funder: National Science Foundation
OpenAlex ID: W2080859183