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Effect of composition on antiphase boundary energy in Ni3Al based alloys: Ab initio calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 22, 224106Article in journal (Refereed) PublishedText
Abstract [en]

The effect of composition on the antiphase boundary (APB) energy of Ni-based L1(2)-ordered alloys is investigated by ab initio calculations employing the coherent potential approximation. The calculated APB energies for the {111} and {001} planes reproduce experimental values of the APB energy. The APB energies for the nonstoichiometric gamma' phase increase with Al concentration and are in line with the experiment. The magnitude of the alloying effect on the APB energy correlates with the variation of the ordering energy of the alloy according to the alloying element's position in the 3d row. The elements from the left side of the 3d row increase the APB energy of the Ni-based L1(2)-ordered alloys, while the elements from the right side slightly affect it except Ni. The way to predict the effect of an addition on the {111} APB energy in a multicomponent alloy is discussed.

Place, publisher, year, edition, pages
2016. Vol. 93, no 22, 224106
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-189804DOI: 10.1103/PhysRevB.93.224106ISI: 000378104200006ScopusID: 2-s2.0-84976608254OAI: oai:DiVA.org:kth-189804DiVA: diva2:949521
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QC 20160720

Available from: 2016-07-20 Created: 2016-07-15 Last updated: 2016-07-20Bibliographically approved

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Gorbatov, Oleg I.Ruban, Andrei V.
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