Global transition path search for dislocation formation in Ge on Si(001)

TL;DR

This paper develops a computational method to identify minimal energy transition paths for dislocation formation in strained germanium films on silicon, revealing new mechanisms with lower activation energies.

Contribution

It introduces a novel approach combining heredity transformations and modified nudged elastic band calculations to find transition paths with minimal activation energy in complex atomic systems.

Findings

Identified multiple mechanisms for misfit dislocation formation.

Discovered a new dislocation formation mechanism with 26% lower activation energy.

Extended neighbor analysis for dislocation visualization.

Abstract

Global optimization of transition paths in complex atomic scale systems is addressed in the context of misfit dislocation formation in a strained Ge film on Si(001). Such paths contain multiple intermediate minima connected by minimum energy paths on the energy surface emerging from the atomic interactions in the system. The challenge is to find which intermediate states to include and to construct a path going through these intermediates in such a way that the overall activation energy for the transition is minimal. In the numerical approach presented here, intermediate minima are constructed by heredity transformations of known minimum energy structures and by identifying local minima in minimum energy paths calculated using a modified version of the nudged elastic band method. Several mechanisms for the formation of a 90{\deg} misfit dislocation at the Ge-Si interface are identified when this method is used to construct transition paths connecting a homogeneously strained Ge film and a film containing a misfit dislocation. One of these mechanisms which has not been reported in the literature is detailed. The activation energy for this path is calculated to be 26% smaller than the activation energy for half loop formation of a full, isolated 60{\deg} dislocation. An extension of the common neighbor analysis method involving characterization of the geometrical arrangement of second nearest neighbors is used to identify and visualize the dislocations and stacking faults.