First-principles study of the surfaces of zirconium during early stages of metal oxidation
Name
953291090-MIT.pdf
Description
Full printable version
Size
2.97 MB
Format
Adobe PDF
Checksum (MD5)
0f3e07759b5cfb4dbaf7fa54039b7041
Author(s)
Dinh, Minh A
Advisor(s)
Bilge Yildiz.
Date Issued
2015
Publisher
Massachusetts Institute of Technology
Abstract
The surfaces of zirconium during early stages of metal oxidation were examined by first-principles calculations using density functional theory. DFT calculations suggested that the interaction between the oxide and the substrate induced a slight vertical contraction of the oxide film and a slight buckling of the Zr layer in the oxide in which the latter effect was found to be more important. The total effect was significant. In fact, among the three examined configurations, the difference in heights across the oxide surface could reach 0.55 [angstroms] which should be visible under STM images. Therefore, the periodic relaxation patterns observed on the surface of zirconium at the initial stage in of its oxidation in previous study could be explained by the buckling of the zirconium layer in the oxide coupled with the fact that there was a mismatch between Zr metal and ZrO2 oxide lattice parameters. While some atomically-resolved STM images were also generated, more DFT results from different structure configurations are needed before a complete and useful large-scale STM image could be constructed.
Description
Thesis: S.B., Massachusetts Institute of Technology, Department of Nuclear Science and Engineering, 2015.
Cataloged from PDF version of thesis.
Includes bibliographical references (pages 31-33).
Subjects
Nuclear Science and Engineering.
MIT Department
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
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