Development of a transferable variable charge potential for the study of energy conversion materials FeF 2 and FeF 3

Ying Ma, Glenn K. Lockwood, Stephen H. Garofalini

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

A variable charge potential is developed that is suitable for the simulations of energy conversion materials FeF 2 and FeF 3. Molecular dynamics simulations using this potential show that the calculated structural and elastic properties of both FeF 2 and FeF 3 are in good agreement with experimental data. Such a transferability of this potential rests in the fact that the difference in the bond characteristic between FeF 2 and FeF 3 is properly accounted for by the variable charge approach. The calculated equilibrium charges are also in excellent agreement with first-principles Bader charges. Surface energies obtained by the variable charge method are closer to the first-principles data than are fixed charge models, indicating the importance of variable charge method for the simulations of the surface. A significant decrease in atomic charges is observed only for the outermost one or two layers, which is also observed in the first-principles calculations.

Original languageEnglish
Pages (from-to)24198-24205
Number of pages8
JournalJournal of Physical Chemistry C
Volume115
Issue number49
DOIs
Publication statusPublished - Dec 15 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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