Formulation of wide-ranging embedded-atom-type potentials: The role of mechanical stability

Eugene Pechenik, Itzhak Kelson, Guy Makov

Research output: Contribution to journalArticlepeer-review

Abstract

Wide-ranging inter-atomic potentials are necessary for modeling many problems in material physics that involve multiple atomic environments and phases. The domains of thermodynamic and mechanical stability of embedded-atom-type potentials are examined for the cubic phases. It is shown that the choice of the pair potential is critical in determining the domain of stability of embedded-atom-type potentials. In particular, the Lennard-Jones embedded-atom potential is shown not to stabilize the bcc phase. A simple four-parameter universal equation of state-based embedded-atom potential is shown to have a domain of stability for all the cubic phases and to reproduce the high-pressure equation of state. A model phase diagram for the three cubic phases is presented. This potential is fitted to 17 elemental systems and found to be able to reproduce both the elastic constants and the ground state crystalline structure. For elements with a low degree of elastic anisotropy, this potential can also reproduce the high-pressure behavior.

Original languageEnglish
JournalModelling and Simulation in Materials Science and Engineering
Volume21
Issue number1
DOIs
StatePublished - 1 Jan 2013

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