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Ab initio calculations of elastic properties of Ru1-xNixAl superalloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9920-5393
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2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 16Article in journal (Refereed) Published
Abstract [en]

Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the coherent potential approximation, have been used to study the thermodynamical and elastic properties of substitutional refractory Ru1-xNixAl alloys. We have found that the elastic constants C' and C11 exhibit pronounced peculiarities near the concentration of about 40 at. % Ni, which we ascribe to electronic topological transitions. Our suggestion is supported by the Fermi surface calculations in the whole concentration range. Results of our calculations show that one can design Ru-Ni-Al alloys substituting Ru by Ni (up to 40 at. %) with almost invariable elastic constants and reduced density.

Place, publisher, year, edition, pages
2009. Vol. 94, no 16
Keyword [en]
ab initio calculations, aluminium alloys, elastic constants, Fermi, surface, nickel alloys, refractories, ruthenium alloys, superalloys, high-temperature alloys, mechanical-properties, intermetallic, compounds, alru, (ru, ni)al, behavior, system
National Category
Metallurgy and Metallic Materials Condensed Matter Physics Physical Chemistry
URN: urn:nbn:se:kth:diva-18393DOI: 10.1063/1.3120543ISI: 000265823300016ScopusID: 2-s2.0-65449173196OAI: diva2:336440

QC 20100525

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2016-06-01Bibliographically approved

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Korzhavyi, Pavel A.Johansson, BörjeVitos, Levente
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