Charge-optimized many-body (COMB) potential for zirconium

Mark J. Noordhoek, Tao Liang, Zizhe Lu, Tzu Ray Shan, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticle

22 Scopus citations

Abstract

An interatomic potential for zirconium is developed within the charge-optimized many-body (COMB) formalism. The potential correctly predicts the hexagonal close-packed (HCP) structure as the ground state with cohesive energy, lattice parameters, and elastic constants matching experiment well. The most stable interstitial position is the basal octahedral followed by basal split, in agreement with recent first principles calculations. Stacking fault energies within the prism and basal planes satisfactorily match first principles calculations. A tensile test using nanocrystalline zirconium exhibits both prismatic {101̄0}âŒ

Original languageEnglish (US)
Pages (from-to)274-279
Number of pages6
JournalJournal of Nuclear Materials
Volume441
Issue number1-3
DOIs
StatePublished - Jul 15 2013

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Materials Science(all)
  • Nuclear Energy and Engineering

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    Noordhoek, M. J., Liang, T., Lu, Z., Shan, T. R., Sinnott, S. B., & Phillpot, S. R. (2013). Charge-optimized many-body (COMB) potential for zirconium. Journal of Nuclear Materials, 441(1-3), 274-279. https://doi.org/10.1016/j.jnucmat.2013.06.004