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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.
Original language | English |
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Article number | 012030 |
Journal | Journal of Physics: Conference Series |
Volume | 640 |
Issue number | 1 |
DOIs | |
Publication status | Published - 3 Dec 2015 |
Keywords
- cond-mat.stat-mech
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Dive into the research topics of 'Lattice-switch Monte Carlo: the fcc-bcc problem'. Together they form a unique fingerprint.Projects
- 1 Finished
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eCSE-04: Implementing lattice Switch Monte Carlo
31/10/15 → 31/10/16
Project: Research Collaboration with external organisation