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

Author(s)

Jalkanen, J. ^{[1, 2]} ; Rossi, G. ^{[1, 2]} ; Trushin, O. ^[3] ; Granato, E. ^{[4, 5]} ; Ala-Nissila, T. ^{[4, 1, 2]} ; Ying, S. -C. ^[4]

Affiliation

^[1] Helsinki Univ Technol, Dept Appl Phys, FI-02015 Espoo - Finland

^[2] Helsinki Univ Technol, COMP Ctr Excellence, FI-02015 Espoo - Finland

^[3] Russian Acad Sci, Yaroslavl Branch, Inst Phys & Technol, Yaroslavl 150007 - Russia

^[4] Brown Univ, Dept Phys, Providence, RI 02912 - USA

^[5] Inst Natl Pesquisas Espaciais, Lab Associado Sensores & Mat, BR-12201970 Sao Jose Dos Campos, SP - Brazil

• Document type: Journal article
• Source: Physical Review B; v. 81, n. 4 JAN 2010.
• Web of Science Citations: 11

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. (AU)

• FAPESP's process: 07/08492-9 - Dynamics, topological defects and phase transitions in ordered media
• Grantee: Enzo Granato
• Support type: Research Projects - Thematic Grants