Simulations of crystallization and melting of the FCC (100) interface: the crucial role of lattice imperfections

H.L. Tepper, Willem J. Briels

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Abstract

We present nonequilibrium simulations of growth and melting of the atomic FCC (1 0 0) interface. Using Nosé–Hoover dynamics we have carefully studied size effects and approximated the dynamics of the solid–liquid interface in a large system as closely as possible. This led to a clear asymmetry of growth and melting rates close to equilibrium. It was possible to explain these findings in terms of the lattice imperfections in crystalline phases in contact with a liquid phase, which automatically developed during growth simulations but were absent in the melting simulations. It was shown that when melting simulations were started with appropriate starting configurations, the asymmetry could be made to disappear.
Original languageUndefined
Pages (from-to)270-276
Number of pages7
JournalJournal of crystal growth
Volume230
Issue number1-2
DOIs
Publication statusPublished - 2001

Keywords

  • METIS-205082
  • IR-59757

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