Minimum energy paths for dislocation nucleation in strained epitaxial layers

O. Trushin, E. Granato, S.C. Ying, P. Salo, T. Ala-Nissila

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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.
Original languageEnglish
Article number241408
Pages (from-to)1-4
JournalPhysical Review B
Issue number24
Publication statusPublished - 2002
MoE publication typeA1 Journal article-refereed


  • activation energy
  • compressive strain
  • dislocation nucleation
  • Lennart-Jones potential
  • tensile strain

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