Probing the Structure and Energetics of Dislocation Cores in SiGe Alloys through Monte Carlo Simulations

TL;DR

This paper introduces a Monte Carlo simulation-based methodology to analyze dislocation core structures and energetics in segregated SiGe alloys, bridging atomistic details with continuum elasticity theory.

Contribution

It presents a novel approach for probing dislocation cores in alloys, enabling the calculation of core energies and radii that are otherwise difficult to obtain.

Findings

Successfully extracted core energies and radii of dislocations in SiGe alloys.

Linked atomistic dislocation structures with continuum elasticity theory.

Demonstrated the method's ability to analyze complex alloy systems.

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 degrees glide dislocations in segregated SiGe alloys which are inaccessible by other methods.