2026-09-21T11:13:12Zhttps://dspace.mit.edu/server/oai/requestoai:dspace.mit.edu:1721.1/1037132022-01-13T07:54:05Zcom_1721.1_7582com_1721.1_7581col_1721.1_131024
Bilge Yildiz.
Dinh, Minh A
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering.
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
2016-07-18T20:03:31Z
2016-07-18T20:03:31Z
2015
2015
http://hdl.handle.net/1721.1/103713
953291090
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).
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.
by Minh A. Dinh.
S.B.
33 pages
eng
Massachusetts Institute of Technology
M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.
http://dspace.mit.edu/handle/1721.1/7582
Nuclear Science and Engineering.
First-principles study of the surfaces of zirconium during early stages of metal oxidation
Thesis
application/pdf
false
Publication
unknown
unknown
<Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="1840b126-4c61-4a0e-9a57-6aeb0e35ccf7">
<Type xmlns="https://www.openaire.eu/cerif-profile/vocab/COAR_Publication_Types">http://purl.org/coar/resource_type/c_1843</Type>
<Language>eng</Language>
<Title>First-principles study of the surfaces of zirconium during early stages of metal oxidation</Title>
<PublishedIn>
<Publication>
</Publication>
</PublishedIn>
<PublicationDate>2015</PublicationDate>
<Authors>
<Author>
<DisplayName>Dinh, Minh A</DisplayName>
<Affiliation>
<OrgUnit>
</OrgUnit>
</Affiliation>
</Author>
</Authors>
<Editors>
</Editors>
<Publishers>
<Publisher>
<DisplayName>Massachusetts Institute of Technology</DisplayName>
<OrgUnit />
</Publisher>
</Publishers>
<License>http://dspace.mit.edu/handle/1721.1/7582</License>
<Keyword>Nuclear Science and Engineering.</Keyword>
<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.</Abstract>
<Access xmlns="http://purl.org/coar/access_right"
>
</Access>
</Publication>