Simulation of misfit dislocation loops at the Ag/Cu(111) interface

摘要

Molecular dynamics simulations combined with the nudged elastic band method for finding transition states and corresponding activation energies are used to study mechanisms of nucleation, growth, and motion of misfit dislocation loops at the Ag/Cu(111) interface. A variety of mechanisms involving concerted motion of several atoms are identified. Nucleation has the highest activation energy, similar to1 eV. Growth and motion of the loops have activation energies in the range 0.3-0.7 eV. [References: 15]