Further application of the constrained fluid lambda-integration method.
Previously we proposed a three stage, and recently a single stage nonphysical lambda-integration path for thermodynamically coupling bulk solid and liquid states directly. In this work we further apply these paths, specifically the newer single stage path, to the calculation of the complete truncated and shifted Lennard-Jones (R(cutoff)=2.5sigma) and aluminum glue potential melting lines, and the zero pressure melting point for a commonly used gold glue potential. The results showed accurate agreement with presently available literature. We found the single stage constrained fluid lambda-integration methodology to be robust in terms of reversibility over this extended range of temperatures, pressures, and intermolecular potentials.
Grochola
Gregory
G
Department of Applied Physics, RMIT University, GPO Box 2476V, Melbourne VIC 3001, Australia.