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Ab initio calculati...
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Bleskov, I. D.Moscow State Institute Steel & Alloys
(author)
Ab initio calculations of elastic properties of Ru1-xNixAl superalloys
- Article/chapterEnglish2009
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AIP Publishing,2009
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LIBRIS-ID:oai:DiVA.org:kth-18393
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-18393URI
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https://doi.org/10.1063/1.3120543DOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-129073URI
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https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-18570URI
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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QC 20100525
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Original Publication: I D Bleskov, E A Smirnova, Yu Kh Vekilov, P A Korzhavyi, B Johansson, M Katsnelson, L Vitos, Igor Abrikosov and Eyvas Isaev, Ab initio calculations of elastic properties of Ru1-xNixAl superalloys, 2009, APPLIED PHYSICS LETTERS, (94), 16, 161901. http://dx.doi.org/10.1063/1.3120543 Copyright: American Institute of Physics http://www.aip.org/
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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.
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Smirnova, E. A.Moscow State Institute Steel & Alloys
(author)
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Vekilov, Y. K.Moscow State Institute Steel & Alloys
(author)
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Korzhavyi, Pavel A.,1966-KTH,Tillämpad materialfysik,Royal Institute Technology(Swepub:kth)u17nfa0i
(author)
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Johansson, BörjeUppsala universitet,KTH,Tillämpad materialfysik,Institutionen för fysik och materialvetenskap,Royal Institute Technology(Swepub:uu)borjejs
(author)
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Katsnelson, M.Radboud University Nijmegen
(author)
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Vitos, LeventeUppsala universitet,KTH,Tillämpad materialfysik,Institutionen för fysik och materialvetenskap,Royal Institute Technology(Swepub:uu)lvi21721
(author)
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Abrikosov, IgorLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)igoab43
(author)
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Isaev, EyvasLinköpings universitet,Tekniska högskolan,Teoretisk Fysik(Swepub:liu)eyvis16
(author)
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Moscow State Institute Steel & AlloysTillämpad materialfysik
(creator_code:org_t)
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In:Applied Physics Letters: AIP Publishing94:160003-69511077-3118
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