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First-Principle Calculation of Volta Potential of Intermetallic Particles in Aluminum Alloys and Practical Implications
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science. University of Science and Technology Beijing, China.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
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2017 (English)In: Journal of the Electrochemical Society, ISSN 0013-4651, E-ISSN 1945-7111, Vol. 164, no 9, C465-C473 p.Article in journal (Refereed) Published
Abstract [en]

This work presents a theoretical assessment of galvanic (relative) nobility of four intermetallic particles (IMPs), Al2Cu, Al2CuMg, Mg2Si andMgZn(2), in aluminum alloys through work function calculation based on density functional theory (DFT). The concepts of work function, Volta potential and relative nobility are discussed with respect to the IMPs and aluminum matrix. The calculated Volta potentials are compared with reported experimental Volta potentials measured by scanning Kelvin probe forcemicroscopy (SKPFM). Various crystal faces and terminal types are examined in the DFT calculation, showing that these two factors have a significant effect on the work function value. Considering the large divergence in the reported experimental data, the comparison shows a general agreement between the calculated and experimental Volta potential data for the investigated IMPs. The DFT calculations provide theoretical explanations for several experimental phenomena. The results demonstrate that DFT calculation is a valuable theoretical approach for assessment of the relative nobility of different phases in the alloys, providing complementary information to experimental data from SKFPM. Moreover, the implications of the calculated Volta potentials are discussed with respect to the corrosion potentials.

Place, publisher, year, edition, pages
Electrochemical Society, 2017. Vol. 164, no 9, C465-C473 p.
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Identifiers
URN: urn:nbn:se:kth:diva-217222DOI: 10.1149/2.0191709jesISI: 000413256400059OAI: oai:DiVA.org:kth-217222DiVA: diva2:1154498
Funder
Swedish Foundation for Strategic Research , RMA11-0090
Note

QC 20171102

Available from: 2017-11-02 Created: 2017-11-02 Last updated: 2017-11-02Bibliographically approved

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