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Effect of Re content on elastic properties of B2 NiAl from ab initio calculations
National University of Science and Technology MISIS, Russia .
National University of Science and Technology MISIS, Russia .
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
2014 (engelsk)Inngår i: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 586, s. S274-S278Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The effect of substitutional alloying of Re on elastic properties of B2 NiAl has been studied using first-principles electronic-structure calculations by the exact muffin-tin orbitals method and the coherent potential approximation. Our calculations have shown that elastic constants C-12, C-44 and bulk modulus B of (Ni1-xRex) Al alloys increase with Re composition almost linearly, but concentration dependence of elastic constants C-11, Young modulus E, shear modulus G, G/B ratio and the Cauchy pressure P-C is strongly nonmonotonously and has peculiarities near the concentration x = 30 at.% Re. Analyzing the density of states and Fermi surface sections we have a direct connection between the behavior of the elastic constants of (Ni1-xRex) Al alloys and changes in the interatomic bonding and Fermi surface topology.

sted, utgiver, år, opplag, sider
Elsevier , 2014. Vol. 586, s. S274-S278
Emneord [en]
Elastic constants, NiAl, Alloying
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-102967DOI: 10.1016/j.jallcom.2012.12.103ISI: 000328188800057OAI: oai:DiVA.org:liu-102967DiVA, id: diva2:685655
Merknad

Funding Agencies|RFBR|10-02-00-194a|Goran Gustafsson Foundation for Research in Natural Sciences and Medicine||Swedish Research Council (VR)||Swedish Foundation for Strategic Research (SSF) Program in Materials Science for Nanoscale Surface Engineering||

Tilgjengelig fra: 2014-01-09 Laget: 2014-01-09 Sist oppdatert: 2017-12-06

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