On the performance of interatomic potential models of iron: comparison of the phase diagrams

Understand

In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared.

• The calculations were done by the nested sampling technique in the pressure range 0.1 GPa-100 GPa.
• The low pressure stable structure is found to be the body- centred cubic in all cases, but the higher pressure phases show a great variation, being face-centred cubic, hexagonal close-packed and - at very low temperatures - different body-centred tetragonal phases are observed as well.
• The melting line is overestimated considerably for three of the models, but for the one where liquid properties had been taken into account during the potential fitting process, the agreement with experimental results is good, even at very high pressures.