TY - JOUR
T1 - Anisotropy in oxidation of zirconium surfaces from density functional theory calculations
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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U2 - 10.1016/j.commatsci.2014.10.052
DO - 10.1016/j.commatsci.2014.10.052
M3 - Article
AN - SCOPUS:84912081677
SN - 0927-0256
VL - 98
SP - 112
EP - 116
JO - Computational Materials Science
JF - Computational Materials Science
ER -