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Preroughening, And Disordered Flat Phase Separation In Surface Molecular Dynamics Simulations

Author

Listed:
  • SANTI PRESTIPINO

    (International School for Advanced Studies (SISSA-ISAS), I-34014 Trieste, Italy;
    Istituto Nazionale di Fisica della Materia (INFM), Italy)

  • C. S. JAYANTHI

    (Department of Physics, University of Louisville, Louisville, KY 40292, USA;
    International Centre for Theoretical Physics (ICTP), I-34014 Trieste, Italy)

  • FURIO ERCOLESSI

    (International School for Advanced Studies (SISSA-ISAS), I-34014 Trieste, Italy;
    Istituto Nazionale di Fisica della Materia (INFM), Italy)

  • ERIO TOSATTI

    (International School for Advanced Studies (SISSA-ISAS), I-34014 Trieste, Italy;
    Istituto Nazionale di Fisica della Materia (INFM), Italy;
    International Centre for Theoretical Physics (ICTP), I-34014 Trieste, Italy)

Abstract

Ordinary molecular dynamics surface simulations are particle-conserving. We have found that, while this restriction may be adequate for a majority of situations, there exists for most surfaces a range of temperatures where that is not the case. The critical temperature range is between preroughening and roughening. There, the surface equilibrium state is disordered and flat (DOF), implying a state of roughly half-filling for the outermost surface layer. A particle-conserving simulation, based initially on a well-defined, usually integer, number of crystalline layers, must phase-separate into two half-layered domains. We discuss evidence, indicating that this kind of phase separation is actually taking place in existing simulations.

Suggested Citation

  • Santi Prestipino & C. S. Jayanthi & Furio Ercolessi & Erio Tosatti, 1997. "Preroughening, And Disordered Flat Phase Separation In Surface Molecular Dynamics Simulations," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 4(05), pages 843-846.
  • Handle: RePEc:wsi:srlxxx:v:04:y:1997:i:05:n:s0218625x97000882
    DOI: 10.1142/S0218625X97000882
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