The transformation from B1 (face centered cubic (FCC) type) to B2 (body centered cubic (body centered cubic (BCC) type) structures is one of the best documented high pressure phase transition occurring in alkali halides (e.g. see here).
I am studying phase transitions as part of a PhD in High Performance Computing applications in Biology/Physics/Engineering. Currently, I would like to address several questions by implementing molecular dynamics simulations.
Consider that we have an FCC NaCl crystal of about 200 atoms, with Buckingham potential parameters:
- If we vary conditions (temperature/pressure), such that an FCC-BCC phase transition occurred, how would we know the BCC lattice formed?
- How would we know Buckingham potentials effectively model the interionic interactions?
- What would we expect if Lennard-Jones potentials were used to model the interactions instead?
- What conditions are required for the phase transition (FCC-to-BCC)? (e.g. temperature/pressure)