Probing the structure and energetics of dislocation cores in sige alloys through Monte Carlo simulations
Journal
Physical review letters
Date Issued
June 9, 2006
DOI
10.1103/PhysRevLett.97.255502
Abstract
We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An environment-dependent partitioning of the system total energy into atomic contributions allows us to link the atomistic picture to continuum elasticity theory. The method is applied to extract core energies and radii of 60° glide dislocations in segregated SiGe alloys which are inaccessible by other methods.