Fast growth of ordered AB crystals: A Monte Carlo simulation for ionic crystal growth
1978; Elsevier BV; Volume: 44; Issue: 5 Linguagem: Inglês
10.1016/0022-0248(78)90296-8
ISSN1873-5002
AutoresT. A. Cherepanova, J.P. van der Eerden, P. Bennema,
Tópico(s)Ionic liquids properties and applications
ResumoWe allow the cells of a Kossel crystal in contact with a fluid phase (f) to be of two different types: + or -. The model is determined by: (i) three energy parameters for the (+, -), (+, f) and (-, f) nearest neighbours, (ii) two supersaturation parameters in the solution, and (iii) two equilibrium frequencies for the attachment of new particles to the crystal. From physical experments it is known that ionic crystals retain internally a regular (NaCl-like) structure, even if their surfaces are rough, which we found indeed. Different attachment frequencies will give rise to an excess number of one type of particles only at the surface. We investigated the supersaturation dependence of short and long range order parameters. At very high supersaturations the regularity of the crystal phase diminishes by the formation of small internally regular domains.
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