Lattice-switch Monte Carlo: the fcc-bcc problem

Abstract

Lattice-switch Monte Carlo is an efficient method for calculating the free energy difference between two solid phases, or a solid and a fluid phase. Here, we provide a brief introduction to the method, and list its applications since its inception. We then describe a lattice switch for the fcc and bcc phases based on the Bain orientation relationship. Finally, we present preliminary results regarding our application of the method to the fcc and bcc phases in the Lennard-Jones system. Our initial calculations reveal that the bcc phase is unstable, quickly degenerating into some as yet undetermined metastable solid phase. This renders conventional lattice-switch Monte Carlo intractable for this phase. Possible solutions to this problem are discussed.

References in corpus (3)

• Solid-liquid coexistence of polydisperse fluids via simulation
• Effect of polydispersity on the relative stability of hard-sphere crystals
• Lattice-switch Monte Carlo for binary hard-sphere crystals

Cited by in corpus (3)

• Monteswitch: A package for evaluating solid-solid free energy differences via lattice-switch Monte Carlo
• Configurational mapping significantly increases the efficiency of solid-solid phase coexistence calculations via molecular dynamics: Determining the FCC-HCP coexistence line of Lennard-Jones particles
• A new algorithm for electrostatic interactions in Monte Carlo simulations of charged particles