VACANCY GENERATION AND ADSORPTION OFCuATOM ATAg(1 1 1)SURFACE DURING DIFFUSION OFCu-TRIMER

Zulfiqar Ali Shah, Sardar Sikandar Hayat (), Z. Rehman, Sardar Siddique Rahman and Farida Bouafia
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Zulfiqar Ali Shah: Department of Physics, Hazara University, Mansehra 21300, Pakistan
Sardar Sikandar Hayat: Department of Physics, Hazara University, Mansehra 21300, Pakistan;
Z. Rehman: Department of Physics, Hazara University, Mansehra 21300, Pakistan
Sardar Siddique Rahman: Department of Physics, Hazara University, Mansehra 21300, Pakistan
Farida Bouafia: LMPM, Mechanical Engineering Department, University of SidiBel Abbes, SidiBel Abbes 22000, Algeria

Surface Review and Letters (SRL), 2014, vol. 21, issue 05, 1-7

Abstract: In this paper, the vacancy generation at (1 1 1) surface of silver (Ag) and the adsorption of copper (Cu) atom in the vacant site atAg(1 1 1)surface has been studied using molecular dynamics (MD) simulation technique. The run of micro-canonical constant energy (NVE) ensemble results the generation of vacancy at 700 K in the presence ofCu-trimer, and its migration is observed toward the island as a result of self-diffusion of the surface layer atom. The energy of vacancy generation atAgsurface is found to beEv= 1.078eV, in the presence ofCu-trimer. The popped-upAgadatom combines withCu-trimer, making a mixed-tetramer (Cu3–Agisland). The adsorption energy of theCu-atom among the mixed-tetramer island into the substitutional site isEs= ~ -0.813eV, leaving a mixed-trimer (Cu2–Agisland) atAg(1 1 1). Moreover, the presence of the island creates some anharmonic effects like dislocations and fissures at the surface. These dislocations and fissures show a trend of attraction to each other and also migrate toward the island, during the time evolution of the system.

Keywords: Vacancy generation; copper adsorption; vacancy migration (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1142/S0218625X14500723

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