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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 .
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
2014 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, Vol. 586, S274-S278 p.Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
Elsevier , 2014. Vol. 586, S274-S278 p.
Keyword [en]
Elastic constants, NiAl, Alloying
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-102967DOI: 10.1016/j.jallcom.2012.12.103ISI: 000328188800057OAI: diva2:685655

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||

Available from: 2014-01-09 Created: 2014-01-09 Last updated: 2014-03-26

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Abrikosov, Igor
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