WFRF:(Ponomareva A V)
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Effect of Re content on elastic properties of B2 NiAl from ab initio calculations
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- Ponomareva, A V (author)
- National University of Science and Technology MISIS, Russia
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- Kh Vekilov, Yu (author)
- National University of Science and Technology MISIS, Russia
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- Abrikosov, Igor (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
- (creator_code:org_t)
- Elsevier, 2014
- 2014
- English.
- In: Journal of Alloys and Compounds. - : Elsevier. - 0925-8388 .- 1873-4669. ; 586, s. S274-S278
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Keyword
- Elastic constants
- NiAl
- Alloying
- TECHNOLOGY
- TEKNIKVETENSKAP
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- ref (subject category)
- art (subject category)
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