Parallel J-W Monte Carlo Simulations of Thermal Phase Changes in Finite-size Systems

Abstract

The thermodynamic properties of 59 TeF6 clusters that undergo temperature-driven phase transitions have been calculated with a canonical J-walking Monte Carlo technique. A parallel code for simulations has been developed and optimized on SUN3500 and CRAY-T3E computers. The Lindemann criterion shows that the clusters transform from liquid to solid and then from one solid structure to another in the temperature region 60-130 K.

4 pages, 5 figures; presented at the conference on computational physics, Aachen (2001) accepted for publication in Comp.Phys.Comm