Stress release mechanisms for Cu on Pd(111) in the submonolayer and monolayer regimes

Jari Jalkanen, Giulia Rossi, Oleg Trushin, Enzo Granato, Tapio Ala-Nissilä, See-Chen Ying

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Abstract

We study the strain relaxation mechanisms of Cu on Pd(111) up to the monolayer regime using two different computational methodologies, basin-hopping global optimization and energy minimization with a repulsive bias potential. Our numerical results are consistent with experimentally observed layer-by-layer growth mode. However, we find that the structure of the Cu layer is not fully pseudomorphic even at low coverages. Instead, the Cu adsorbates forms fcc and hcp stacking domains, separated by partial misfit dislocations. We also estimate the minimum energy path and energy barriers for transitions from the ideal epitaxial state to the fcc-hcp domain pattern.
Original languageEnglish
Article number041412
Pages (from-to)1-4
JournalPhysical Review B
Volume81
Issue number4
DOIs
Publication statusPublished - 2010
MoE publication typeA1 Journal article-refereed

Keywords

  • Thin films
  • Heteroepitaxy
  • Dislocations

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