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° 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° 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.
Bibliographical noteFunding Information:
This work has been supported in part by the Academy of Finland through its COMP CoE (T.A-N., nos. 251748 and 284621 ) and FiDiPro (E.M. and H.J., no. 263294 ) grants. O.T. was supported by the Russian Foundation for Basic Research grant no. 14-00139a. We acknowledge computational resources provided by the Aalto Science-IT project and CSC IT Center for Science Ltd in Espoo, Finland.
© 2016 Elsevier B.V.
- Diamond structure identification
- Dislocation nucleation
- Germanium on silicon
- Global optimization of transition path