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

doi:10.1016/j.jnucmat.2014.05.023

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

36 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 language	English (US)
Pages (from-to)	285-295
Number of pages	11
Journal	Journal of Nuclear Materials
Volume	452
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnucmat.2014.05.023
State	Published - Sep 2014

All Science Journal Classification (ASJC) codes

Nuclear and High Energy Physics
General Materials Science
Nuclear Energy and Engineering

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10.1016/j.jnucmat.2014.05.023

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

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 (10{\=1}0) and (11{\=2}0) surfaces. We suggest ways in which the surface structure has a unique role in the experimentally observed enhanced corrosion of the prism surfaces.",

author = "Noordhoek, {Mark J.} and Tao Liang and Chiang, {Tsu Wu} and Sinnott, {Susan B.} and Phillpot, {Simon R.}",

note = "Funding Information: This research was supported by the Consortium for Advanced Simulation of Light Water Reactors ( www.casl.gov ), an Energy Innovation Hub ( http://www.energy.gov/hubs ) for Modeling and Simulation of Nuclear Reactors under U.S. Department of Energy Contract No. DE-AC05-00OR22725. The work of TL and SBS was supported by the Center for Atomic Level Catalyst Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Award Number DE-SC0001058. ",

year = "2014",

month = sep,

doi = "10.1016/j.jnucmat.2014.05.023",

language = "English (US)",

volume = "452",

pages = "285--295",

journal = "Journal of Nuclear Materials",

issn = "0022-3115",

publisher = "Elsevier B.V.",

number = "1-3",

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T1 - Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials

AU - Noordhoek, Mark J.

AU - Liang, Tao

AU - Chiang, Tsu Wu

AU - Sinnott, Susan B.

AU - Phillpot, Simon R.

N1 - Funding Information: This research was supported by the Consortium for Advanced Simulation of Light Water Reactors ( www.casl.gov ), an Energy Innovation Hub ( http://www.energy.gov/hubs ) for Modeling and Simulation of Nuclear Reactors under U.S. Department of Energy Contract No. DE-AC05-00OR22725. The work of TL and SBS was supported by the Center for Atomic Level Catalyst Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Award Number DE-SC0001058.

PY - 2014/9

Y1 - 2014/9

N2 - 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.

AB - 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.

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JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

IS - 1-3

ER -

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

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