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

MJ Noordhoek and T Liang and TW Chiang and SB Sinnott and SR Phillpot, JOURNAL OF NUCLEAR MATERIALS, 452, 285-295 (2014).

DOI: 10.1016/j.jnucmat.2014.05.023

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 O-2 and H2O molecules. The basal (0001) surface shows greater resistance to oxygen diffusion than the prism (10 (1) over bar0) and (1120) surfaces. We suggest ways in which the surface structure has a unique role in the experimentally observed enhanced corrosion of the prism surfaces. (C) 2014 Elsevier B.V. All rights reserved.

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