Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 16, Issue 3, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/16/3/035005
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By calculating free energies, several published interatomic interaction potentials for iron are investigated with respect to the stability of the low-temperature bcc phase and the high-temperature fcc phase. These are empirical many-body potentials for use in atomistic simulation. We find that in all of these potentials - except one - the bcc phase is the stable crystal structure for all temperatures up to the melting point. However, several potentials exhibit a metastable fcc phase in the sense that the fcc structure corresponds to a local minimum of the free energy.
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