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

Prestipino Giarritta, Santi; Jayanthi, C. S.; Ercolessi, F.; Tosatti, E.

doi:10.1142/S0218625X97000882

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.

Titolo:	Preroughening, and disordered flat phase separation in surface molecular dynamics simulations
Autori:	PRESTIPINO GIARRITTA, Santi JAYANTHI C. S. ERCOLESSI F. TOSATTI E. mostra contributor esterni nascondi contributor esterni
Data di pubblicazione:	1997
Rivista:	SURFACE REVIEW AND LETTERS
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.
Handle:	http://hdl.handle.net/11570/9403
Appare nelle tipologie:	14.a.1 Articolo su rivista

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