Development of a bond-valence based interatomic potential for BiFeO 3 for accurate molecular dynamics simulations

Shi Liu, Ilya Grinberg, Andrew M. Rappe

Research output: Contribution to journalArticlepeer-review

Abstract

We present an atomistic potential for BiFeO3 based on the principles of bond-valence (BV) and bond-valence vector (BVV) conservation. The validity of this model potential is tested for both canonical ensemble (NVT) and isobaric-isothermal ensemble (NPT) molecular dynamics (MD) simulations. The model reproduces the ferroelectric-to-paraelectric phase transition in both NVT and NPT MD simulations and the temperature dependence of the local structure in BiFeO3. The calculated domain wall energies for 71°, 109°and 180° walls agree well with density functional theory results. The success of our simple model potential for BiFeO3 indicates that BV and BVV conservation provides a firm basis for the development of accurate atomistic potentials for complex oxides.

Original languageEnglish
Article number102202
JournalJournal of Physics Condensed Matter
Volume25
Issue number10
DOIs
StatePublished - 13 Mar 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • General Materials Science

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