title: Vacancy interaction with dislocations in silicon: the shuffle-glide competition
abstract: Competition between the two alternative positions (shuffle and glide 111 plane subsets) for the core of a 30 degrees partial dislocation in Si is examined. Using a combination of ab initio total energy calculations with finite temperature free-energy calculations based on an interatomic potential, we obtained free energies for the relevant vacancy-type core defects. Generally, the free energy of vacancy formation in the core of a 30 degrees glide partial dislocation is considerably lower (by more than 1 eV) than in the bulk. However, even at high temperatures, the predicted thermal concentration of the shuffle segments comprised of a row of vacancies in the core is low, placing the 30 degrees partial dislocation in the glide subset position.
authors.affiliation: Instituto de Fisica da Universidade de Sao Paulo, CP 66318, CEP 05315-970, Sao Paulo-SP, Brazil.
authors.initials: JF
authors.lastname: Justo
authors.lastname: de Koning M
authors.initials: W
authors.lastname: Cai
authors.initials: VV
authors.lastname: Bulatov