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

Author

Listed:
  • ZULFIQAR ALI SHAH

    (Department of Physics, Hazara University, Mansehra 21300, Pakistan)

  • SARDAR SIKANDAR HAYAT

    (Department of Physics, Hazara University, Mansehra 21300, Pakistan;
    Department of Physics, The Islamia University of Bahawalpur 63120, 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)

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.

Suggested Citation

  • Zulfiqar Ali Shah & Sardar Sikandar Hayat & Z. Rehman & Sardar Siddique Rahman & Farida Bouafia, 2014. "VACANCY GENERATION AND ADSORPTION OFCuATOM ATAg(1 1 1)SURFACE DURING DIFFUSION OFCu-TRIMER," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 21(05), pages 1-7.
    • Handle: RePEc:wsi:srlxxx:v:21:y:2014:i:05:n:s0218625x14500723
    DOI: 10.1142/S0218625X14500723
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