Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • 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
Electronic structure, bonding characteristics, and mechanical properties in (W2/3Sc1/3)(2)AIC and (W2/3Y1/3)(2)AIC i-MAX phases from first-principles calculations
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0001-5036-2833
Linköpings universitet, Tekniska fakulteten. Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
2018 (engelsk)Inngår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, nr 30, artikkel-id 305502Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

With the recent discovery of in-plane chemically ordered MAX phases (i-MAX) of the general formula ((M2/3M1/32)-M-1)(2)AC comes addition of non-traditional MAX phase elements. In the present study, we use density functional theory calculations to investigate the electronic structure, bonding nature, and mechanical properties of the novel (W2/3Sc1/3)(2)AlC and (W2/3Y1/3)(2)AlC i-MAX phases. From analysis of the electronic structure and projected crystal orbital Hamilton populations, we show that the metallic i-MAX phases have significant hybridization between W and C, as well as Sc(Y) and C states, indicative of strong covalent bonding. Substitution of Sc for Y (M-2) leads to reduced bonding strength for W-C and Al-Al interactions while M-2-C and M-2-Al interactions are strengthened. We also compare the Voigt-Reuss-Hill bulk, shear, and Youngs moduli along the series of M-1 = Cr, Mo, and W, and relate these trends to the bonding interactions. Furthermore, we find overall larger moduli for Sc-based i-MAX phases.

sted, utgiver, år, opplag, sider
Institute of Physics and Engineering in Medicine, 2018. Vol. 30, nr 30, artikkel-id 305502
Emneord [en]
atomic laminate; MAX phase; chemical order; electronic structure; first-principles calculations; bond analysis
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-149843DOI: 10.1088/1361-648X/aacc19ISI: 000437420900001PubMedID: 29893717OAI: oai:DiVA.org:liu-149843DiVA, id: diva2:1273155
Merknad

Funding Agencies|Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Foundation for Strategic Research (SSF) [EM16-0004]

Tilgjengelig fra: 2018-08-02 Laget: 2018-12-20 Sist oppdatert: 2018-08-20

Open Access i DiVA

fulltext(2439 kB)0 nedlastinger
Filinformasjon
Fil FULLTEXT01.pdfFilstørrelse 2439 kBChecksum SHA-512
7b440ad835523b9f009241b1053329921b94c6d41bfb1d7b2bcb27d178d92d0f140b1024c8d267d5fb75c6ef4f0b8a903281a8432204956ebeb07a09596e2859
Type fulltextMimetype application/pdf

Andre lenker

Forlagets fulltekstPubMed

Søk i DiVA

Av forfatter/redaktør
Dahlqvist, MartinThore, AndreasRosén, Johanna
Av organisasjonen
I samme tidsskrift
Journal of Physics: Condensed Matter

Søk utenfor DiVA

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

doi
pubmed
urn-nbn

Altmetric

doi
pubmed
urn-nbn
Totalt: 14 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • 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