Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

Tsu Wu Chiang; Aleksandr Chernatynskiy; Mark J. Noordhoek; Susan B. Sinnott; Simon R. Phillpot

doi:10.1016/j.commatsci.2014.10.052

Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

Tsu Wu Chiang, Aleksandr Chernatynskiy, Mark J. Noordhoek, Susan B. Sinnott, Simon R. Phillpot

Materials Science and Engineering

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

15 Scopus citations

Abstract

This work uses density functional theory calculations to analyze the energy barriers for oxygen migration into the basal and prismatic surfaces of zirconium. Specifically, the migration energy barriers between each octahedral site and tetrahedral site in the basal surface, prism surface, and the bulk are determined. The possible oxygen migration paths in each system are also analyzed. Oxygen has higher energy barriers to penetrating the basal surface than the prism surface. It also has a lower energy barrier to escape from basal surface than from the prism surface. This is consistent with the experimental observation that the prism plane of zirconium oxidizes more quickly than the basal plane.

Original language	English (US)
Pages (from-to)	112-116
Number of pages	5
Journal	Computational Materials Science
Volume	98
DOIs	https://doi.org/10.1016/j.commatsci.2014.10.052
State	Published - Feb 15 2015

All Science Journal Classification (ASJC) codes

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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10.1016/j.commatsci.2014.10.052

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title = "Anisotropy in oxidation of zirconium surfaces from density functional theory calculations",

abstract = "This work uses density functional theory calculations to analyze the energy barriers for oxygen migration into the basal and prismatic surfaces of zirconium. Specifically, the migration energy barriers between each octahedral site and tetrahedral site in the basal surface, prism surface, and the bulk are determined. The possible oxygen migration paths in each system are also analyzed. Oxygen has higher energy barriers to penetrating the basal surface than the prism surface. It also has a lower energy barrier to escape from basal surface than from the prism surface. This is consistent with the experimental observation that the prism plane of zirconium oxidizes more quickly than the basal plane.",

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

note = "Funding Information: This work was supported by DOE NEUP 12-4728 . S.B.S. acknowledges the support of the National Science Foundation ( DMR-1207293 ). Publisher Copyright: {\textcopyright} 2014 Elsevier B.V. All rights reserved.",

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AU - Chiang, Tsu Wu

AU - Chernatynskiy, Aleksandr

AU - Noordhoek, Mark J.

AU - Sinnott, Susan B.

AU - Phillpot, Simon R.

N1 - Funding Information: This work was supported by DOE NEUP 12-4728 . S.B.S. acknowledges the support of the National Science Foundation ( DMR-1207293 ). Publisher Copyright: © 2014 Elsevier B.V. All rights reserved.

PY - 2015/2/15

Y1 - 2015/2/15

N2 - This work uses density functional theory calculations to analyze the energy barriers for oxygen migration into the basal and prismatic surfaces of zirconium. Specifically, the migration energy barriers between each octahedral site and tetrahedral site in the basal surface, prism surface, and the bulk are determined. The possible oxygen migration paths in each system are also analyzed. Oxygen has higher energy barriers to penetrating the basal surface than the prism surface. It also has a lower energy barrier to escape from basal surface than from the prism surface. This is consistent with the experimental observation that the prism plane of zirconium oxidizes more quickly than the basal plane.

AB - This work uses density functional theory calculations to analyze the energy barriers for oxygen migration into the basal and prismatic surfaces of zirconium. Specifically, the migration energy barriers between each octahedral site and tetrahedral site in the basal surface, prism surface, and the bulk are determined. The possible oxygen migration paths in each system are also analyzed. Oxygen has higher energy barriers to penetrating the basal surface than the prism surface. It also has a lower energy barrier to escape from basal surface than from the prism surface. This is consistent with the experimental observation that the prism plane of zirconium oxidizes more quickly than the basal plane.

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JO - Computational Materials Science

JF - Computational Materials Science

ER -

Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

Abstract

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