The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this previous work. For the small system sizes studied, this technique is about 100 times more efficient than the parameter hopping technique used previously.
- crystal structure
- free energy
- molecular dynamics method
- chemical engineering
Sweatman, M. B., Atamas, A. A., & Leyssale, J-M. (2008). The self-referential method combined with thermodynamic integration. Journal of Chemical Physics, 128(6), . https://doi.org/10.1063/1.2839881