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

Research output: Contribution to journalArticle

10 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)112-116
Number of pages5
JournalComputational Materials Science
Volume98
DOIs
StatePublished - Feb 15 2015

Fingerprint

Density Functional
Zirconium
Oxidation
Density functional theory
Anisotropy
density functional theory
Energy barriers
Prism
oxidation
anisotropy
Prisms
prisms
Migration
Oxygen
oxygen
Energy
energy
escape
High Energy
Path

All Science Journal Classification (ASJC) codes

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

Cite this

Chiang, Tsu Wu ; Chernatynskiy, Aleksandr ; Noordhoek, Mark J. ; Sinnott, Susan B. ; Phillpot, Simon R. / Anisotropy in oxidation of zirconium surfaces from density functional theory calculations. In: Computational Materials Science. 2015 ; Vol. 98. pp. 112-116.
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Anisotropy in oxidation of zirconium surfaces from density functional theory calculations. / Chiang, Tsu Wu; Chernatynskiy, Aleksandr; Noordhoek, Mark J.; Sinnott, Susan B.; Phillpot, Simon R.

In: Computational Materials Science, Vol. 98, 15.02.2015, p. 112-116.

Research output: Contribution to journalArticle

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