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First-principles modeling of energetic and mechanical properties of Ni-Cr, Ni-Re and Cr-Re random alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Materials Center Leoben Forschung GmbH, Leoben, Austria.
2016 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 117, 45-53 p.Article in journal (Refereed) PublishedText
Abstract [en]

We apply the exact-muffin-tin-orbitals (EMTO) method to investigate structural properties, formation enthalpies, mechanical stability and polycrystalline moduli in Ni-Re, Ni-Cr and Cr-Re disordered fcc, bcc and hcp phases. Substitutional disorder is treated by using the coherent potential approximation (CPA). We predict the alloy lattice parameters in good agreement with the experiment. We find a continuous softening, as a function of Cr composition, of the tetragonal shear modulus C' in fcc Ni-Cr phase indicating mechanical instability in Cr-rich Ni-Cr alloys. On the other hand, we show that the mechanical stability of fcc Ni-Re alloys persists through the whole composition range. We observe an intriguing behaviour of the Young's modulus vs. the intrinsic ductility curve in Ni-rich Ni-Re fcc phase.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 117, 45-53 p.
Keyword [en]
DFT, Random alloys, Enthalpies, Elastic constants
National Category
Metallurgy and Metallic Materials
URN: urn:nbn:se:kth:diva-185596DOI: 10.1016/j.commatsci.2016.01.020ISI: 000373197900007ScopusID: 2-s2.0-84958186042OAI: diva2:924167

QC 20160428

Available from: 2016-04-28 Created: 2016-04-25 Last updated: 2016-04-28Bibliographically approved

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Ruban, Andrei
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