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Ab initio calculations of elastic properties of alloys with mechanical instability: Application to BCC Ti-V alloys
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0003-1634-5882
Natl Univ Sci and Technol MISIS, Russia.
Natl Univ Sci and Technol MISIS, Russia.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2018 (English)In: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 140, p. 357-365Article in journal (Refereed) Published
Abstract [en]

Considering Ti-V alloys with the body-centered cubic crystal lattice, a system with mechanical instability for Tirich alloys, we calculate their elastic properties using Projector Augmented Wave method and the exact muffin tin orbital method in a complete interval of V concentrations. The substitutional disorder is modeled using the special quasi-random structures technique and the coherent potential approximation. The efficiency and accuracy of the simulation techniques is analyzed, and a strategy for efficient high-throughput calculations of elastic properties of disordered alloys is proposed. Dependences of the single crystal elastic moduli on V concentration and a set ofmechanical characteristics of polycrystalline alloys are presented and discussed. The effect of V content on themechanical stabilization of the bcc Ti-V alloys is investigated. In agreement with experiment, we find that titanium-rich alloys are mechanically unstable, however the alloys becomemechanically stablewith increasing content of V in the system. We observe a nonlinear dependence of the alloys Youngs moduli in a vicinity of the mechanical stabilization and suggest that this effect can be used to design alloys with low values of the elastic moduli. (C) 2017 Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 140, p. 357-365
Keywords [en]
Efficient first-principal simulations; Elastic moduli; Substitutional disorder; Ti-V alloys; Mechanical stabilization
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:liu:diva-145445DOI: 10.1016/j.matdes.2017.11.071ISI: 000424943900037OAI: oai:DiVA.org:liu-145445DiVA, id: diva2:1192905
Note

Funding Agencies|Ministry of Education and Science of the Russian Federation [K2-2016-013, 211]; Swedish Research Council [2015-04391]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]

Available from: 2018-03-23 Created: 2018-03-23 Last updated: 2018-04-19

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Skripnyak, NataliaAbrikosov, Igor A.

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