Ab initio calculations of elastic properties of Ru1-xNixAl superalloys

Korzhavyi, Pavel A., 1966- (author): KTH,Tillämpad materialfysik,Royal Institute Technology

Johansson, Börje (author): Uppsala universitet,KTH,Tillämpad materialfysik,Institutionen för fysik och materialvetenskap,Royal Institute Technology

Vitos, Levente (author): Uppsala universitet,KTH,Tillämpad materialfysik,Institutionen för fysik och materialvetenskap,Royal Institute Technology

Abrikosov, Igor (author): Linköpings universitet,Teoretisk Fysik,Tekniska högskolan

Isaev, Eyvas (author): Linköpings universitet,Tekniska högskolan,Teoretisk Fysik

(creator_code:org_t)

AIP Publishing, 2009
2009
English.
In: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 94:16

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Abstract Subject headings

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.

TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
NATURVETENSKAP -- Fysik (hsv//swe)
NATURAL SCIENCES -- Physical Sciences (hsv//eng)

By the author/editor: Bleskov, I. D.; Smirnova, E. A.; Vekilov, Y. K.; Korzhavyi, Pavel ...; Johansson, Börje; Katsnelson, M.; show more...; Vitos, Levente; Abrikosov, Igor; Isaev, Eyvas; show less...

About the subject

ENGINEERING AND TECHNOLOGY: ENGINEERING AND ...; and Materials Engine ...; and Metallurgy and M ...

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Physical Chemist ...

By the university: Royal Institute of Technology; Uppsala University; Linköping University

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