PREROUGHENING, AND DISORDERED FLAT PHASE SEPARATION IN SURFACE MOLECULAR DYNAMICS SIMULATIONS

Santi Prestipino, C. S. Jayanthi, Furio Ercolessi and Erio Tosatti
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Santi Prestipino: International School for Advanced Studies (SISSA-ISAS), I-34014 Trieste, Italy;
C. S. Jayanthi: Department of Physics, University of Louisville, Louisville, KY 40292, USA;
Furio Ercolessi: International School for Advanced Studies (SISSA-ISAS), I-34014 Trieste, Italy;
Erio Tosatti: International School for Advanced Studies (SISSA-ISAS), I-34014 Trieste, Italy;

Surface Review and Letters (SRL), 1997, vol. 04, issue 05, 843-846

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.

Date: 1997
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DOI: 10.1142/S0218625X97000882

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