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

Bartok-Partay, L. (2018) On the performance of interatomic potential models of iron: comparison of the phase diagrams. Computational Materials Science, 149. pp. 153-157. ISSN 0927-0256 doi: 10.1016/j.commatsci.2018.03.026

Abstract/Summary

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.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/76152
Identification Number/DOI	10.1016/j.commatsci.2018.03.026
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Publisher	Elsevier
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