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A DFT-Study of Cl Ingress into alpha-Al2O3(0001) and Al(111) and Its Possible Influence on Localized Corrosion of Al
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.
Univ Sci & Technol Beijing, Natl Ctr Mat Serv Safety, Beijing 100083, Peoples R China..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.ORCID iD: 0000-0002-9453-1333
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.ORCID iD: 0000-0002-4431-0671
2019 (English)In: Journal of the Electrochemical Society, ISSN 0013-4651, E-ISSN 1945-7111, Vol. 166, no 11, p. C3124-C3130Article in journal (Refereed) Published
Abstract [en]

Ingress of chloride into alpha-Al2O3(0001) and Al(111) was calculated by first-principles theory calculations by considering Cl insertion into Al or O vacancies within alpha-Al2O3(0001) or into vacancy or interstitial sites within Al(111). For alpha-Al2O3, the formation of an O vacancy is energetically more favorable than of an Al vacancy. The insertion of Cl into an O vacancy is also more favorable than into an Al vacancy. A high energy-barrier has been derived for Cl transport within the neighboring O vacancies. In addition, the work function decreases with Cl ingress into the interior of the oxide. For Al(111), Cl insertion into either an Al vacancy or an interstitial site is less favorable compared to the insertion into alpha-Al2O3. The work function only changes slightly with Cl insertion into an Al vacancy. Moreover, the pre-inserted Cl reduces the energy-barrier for further Cl ingress into alpha-Al2O3, whereas Cl tends to stay in the sub-surface layer of Al(111), suggesting Cl accumulation at the Al2O3/Al.

Place, publisher, year, edition, pages
ELECTROCHEMICAL SOC INC , 2019. Vol. 166, no 11, p. C3124-C3130
Keywords [en]
LLEY B, 1990, JOURNAL OF CHEMICAL PHYSICS, V92, P508
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-251275DOI: 10.1149/2.0161911jesISI: 000465526200002OAI: oai:DiVA.org:kth-251275DiVA, id: diva2:1315860
Note

QC 20190515

Available from: 2019-05-15 Created: 2019-05-15 Last updated: 2019-05-15Bibliographically approved

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Leygraf, ChristopherPan, Jinshan

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