Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials

Mark J. Noordhoek, Tao Liang, Tsu Wu Chiang, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

A charge-optimized many-body (COMB) potential is proposed for the zirconium-zirconium oxide-zirconium hydride system. This potential is developed to describe the energetics of the interactions of oxygen and hydrogen with zirconium metal. We perform classical molecular dynamics simulations showing the initial corrosion behavior of three low-index zirconium surfaces via the deposition of O2 and H2O molecules. The basal (0 0 0 1) surface shows greater resistance to oxygen diffusion than the prism (101̄0) and (112̄0) surfaces. We suggest ways in which the surface structure has a unique role in the experimentally observed enhanced corrosion of the prism surfaces.

Original languageEnglish (US)
Pages (from-to)285-295
Number of pages11
JournalJournal of Nuclear Materials
Volume452
Issue number1-3
DOIs
StatePublished - Sep 2014

All Science Journal Classification (ASJC) codes

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

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