liu.seSearch for publications in DiVA
Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Ab initio calculations of elastic properties of alloys with mechanical instability: Application to BCC Ti-V alloys
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0003-1634-5882
Natl Univ Sci and Technol MISIS, Russia.
Natl Univ Sci and Technol MISIS, Russia.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
2018 (engelsk)Inngår i: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 140, s. 357-365Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
Elsevier, 2018. Vol. 140, s. 357-365
Emneord [en]
Efficient first-principal simulations; Elastic moduli; Substitutional disorder; Ti-V alloys; Mechanical stabilization
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-145445DOI: 10.1016/j.matdes.2017.11.071ISI: 000424943900037OAI: oai:DiVA.org:liu-145445DiVA, id: diva2:1192905
Merknad

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]

Tilgjengelig fra: 2018-03-23 Laget: 2018-03-23 Sist oppdatert: 2018-04-19

Open Access i DiVA

fulltext(583 kB)311 nedlastinger
Filinformasjon
Fil FULLTEXT01.pdfFilstørrelse 583 kBChecksum SHA-512
a16c0b7584ce00dbb0b617e1d7057908ce4c666c66c6a2ea308a86a0cd12bb5c2802433f6e1cda88c6b79db6f4b914a724608c7c479737b8acf1adcc40364ee6
Type fulltextMimetype application/pdf

Andre lenker

Forlagets fulltekstFulltext on personal website

Personposter BETA

Skripnyak, NataliaAbrikosov, Igor A.

Søk i DiVA

Av forfatter/redaktør
Skripnyak, NataliaAbrikosov, Igor A.
Av organisasjonen
I samme tidsskrift
Materials & design

Søk utenfor DiVA

GoogleGoogle Scholar
Totalt: 311 nedlastinger
Antall nedlastinger er summen av alle nedlastinger av alle fulltekster. Det kan for eksempel være tidligere versjoner som er ikke lenger tilgjengelige

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 398 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf