Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters
Statistical Mechanics
2009-11-10 v1 Materials Science
Computational Physics
Abstract
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of temperature are calculated by using the classical and path integral Monte Carlo methods combined with the parallel tempering technique. A modification in the phase change phenomena from the presence of impurity atoms and quantum effects is investigated.
Keywords
Cite
@article{arxiv.cond-mat/0403568,
title = {Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters},
author = {Dubravko Sabo and Cristian Predescu and J. D. Doll and David L. Freeman},
journal= {arXiv preprint arXiv:cond-mat/0403568},
year = {2009}
}
Comments
14 pages, 13 figures. submitted to J. Chem. Phys