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First-principles study of point defects in Ni3Al
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
2014 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 94, no 1, 20-34 p.Article in journal (Refereed) Published
Abstract [en]

The energetics and structural properties of native, substitutional and interstitial defects in Ni3Al have been investigated by first-principles methods. In particular, we have determined the formation energies of composition conserving defects and established that the so-called penta defect, which consists of four vacancies on Ni sublattice and Ni antisite on the Al sublattice, is the main source of vacancies in Ni3Al. We show that this is due to the strong Ni-site preference of vacancies in Ni3Al. We have also calculated the site substitution behaviour of Cu, Pd, Pt, Si, Ti, Cr, V, Nb, Ta and Mo and their effect on the concentration expansion coefficient. We show the latter information can used for an indirect estimate of the site substitution behaviour of the alloying elements. The solution energy of carbon and its effect on the lattice constant of Ni3Al have been obtained in the dilute limit in the first-principles calculations. We have also determined the chemical and strain-induced carbon-carbon interactions in the interstitial positions of Ni3Al. These interactions have been subsequently used in the statistical thermodynamic simulations of carbon ordering in Ni3Al.

Place, publisher, year, edition, pages
2014. Vol. 94, no 1, 20-34 p.
Keyword [en]
defect formation energies, site preference, Ni3Al, carbon interstitials, strain-induced interactions
National Category
Metallurgy and Metallic Materials
URN: urn:nbn:se:kth:diva-140123DOI: 10.1080/14786435.2013.838647ISI: 000328670900002ScopusID: 2-s2.0-84891346090OAI: diva2:689971
Swedish Research Council, 15339-91505-33EU, European Research CouncilVinnova

QC 20140122

Available from: 2014-01-22 Created: 2014-01-17 Last updated: 2014-01-22Bibliographically approved

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Ruban, Andrei V.
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