Physics – Condensed Matter – Materials Science
Scientific paper
2002-05-29
Phys. Rev. B 65, 241408 (2002)
Physics
Condensed Matter
Materials Science
4 pages + 3 figs, to appear in Phys. Rev. B, Rap. Comm
Scientific paper
10.1103/PhysRevB.65.241408
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to incoherent states for different transition paths are determined using saddle point search based on a combination of repulsive potential minimization and the Nudged Elastic Band method. The minimum energy barrier leading to a final state with a single misfit dislocation nucleation is determined. A strong tensile-compressive asymmetry is observed. This asymmetry can be understood in terms of the qualitatively different transition paths for the tensile and compressive strains.
Ala-Nissila Tapio
Granato Enzo
Salo Petri
Trushin Oleg
Ying See-Chen
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