Stable growth of fcc phase achieved in simulations of defected Lennard-Jones clustersW. Polak
Department of Applied Physics, Institute of Physics, Lublin University of Technology - ul. Nadbystrzycka 38, 20-618 Lublin, Poland
received 29 June 2006; accepted in final form 5 March 2007; published April 2007
published online 30 March 2007
Monte Carlo simulations of growth of defected fcc Lennard-Jones clusters with internal structure proposed by van de Waal were realised from N=3281 up to 10000 atoms at two reduced temperatures, T*=0.30 and 0.50. The preference for the growth of fcc phase is observed solely at the temperature T*=0.50 in accordance with theoretical predictions. However, about one-half of the clusters larger than N=6000 forms some spurious hcp layers. The stable growth of the fcc phase is attributed to kinetic (movement of surface atoms and presence of nonvanishing surface steps) as well as entropic effects preferring fcc over hcp stacking of growth layers.
61.46.Bc - Clusters.
61.72.Nn - Stacking faults and other planar or extended defects.
81.10.Aj - Theory and models of crystal growth; physics of crystal growth, crystal morphology, and orientation.
© Europhysics Letters Association 2007