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.

Preroughening, and disordered flat phase separation in surface molecular dynamics simulations

PRESTIPINO GIARRITTA, Santi;
1997

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11570/9403
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