Soft-sphere model for the crystal–liquid interface: A molecular dynamics calculation of the surface stress
1980; American Institute of Physics; Volume: 73; Issue: 5 Linguagem: Inglês
10.1063/1.440392
ISSN1520-9032
AutoresJ.N. Cape, Leslie V. Woodcock,
Tópico(s)Phase Equilibria and Thermodynamics
ResumoA molecular dynamics study of the crystal (100)–liquid interface in the inverse twelfth power soft-sphere model for a system of 7680 atoms with infinite periodicity in two of the three dimensions is reported. The interfacial stress tensor has been computed and this gives a value for the excess interfacial free energy to within an uncertainty of about 10%. The structure and dynamics of the interface is analyzed in detail and compared with current theoretical models used in the interpretation of crystal growth processes. Comparisons with earlier results for the Lennard-Jones (12–6) model lead to the conclusion that the structure of the crystal–liquid interface is determined predominantly by the repulsive part of the pair potential and remains much the same from the soft-sphere high-temperature limit to the triple point.
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