uu.seUppsala universitets publikasjoner
Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association
  • 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
Elastic properties of 4d transition metal alloys: Values and trends
Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan.
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
Vise andre og tillknytning
2019 (engelsk)Inngår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 159, s. 273-280Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Using the Exact Muffin-Tin Orbitals method within the Perdew-Burke-Ernzerhof exchange-correlation approximation for solids and solid surfaces (PBEso1), we study the single crystal elastic constants of 4d transition metals (atomic number Z between 39 and 47) and their binary alloys in the body centered cubic (bcc) and face centered cubic (fcc) structures. Alloys between the first neighbors Z(Z + 1) and between the second neighbors Z(Z + 2) are considered. The lattice constants, bulk moduli and elastic constants are found in good agreement with the available experimental and theoretical data. It is shown that the correlation between the relative tetragonal shear elastic constant C-fcc'-2C(bcc)' and the structural energy difference between the fcc and bcc lattices Delta E is superior to the previously considered models. For a given crystal structure, the equiatomic Z(Z + 2) alloys turn out to have similar structural and elastic properties as the pure elements with atomic number (Z + 1). Furthermore, alloys with composition Z(1-x)(Z + 2)(x) possess similar properties as Z(1-2x)(Z + 1)(2x). The present theoretical data on the structural and the elastic properties of 4d transition metal alloys provides consistent input for coarse scale modeling of material properties.

sted, utgiver, år, opplag, sider
ELSEVIER SCIENCE BV , 2019. Vol. 159, s. 273-280
Emneord [en]
Exact muffin-tin orbital method, 4d transition metals, Binary alloys, Elastic constants, First-principles, Structural properties
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-378523DOI: 10.1016/j.commatsci.2018.12.027ISI: 000457856900027OAI: oai:DiVA.org:uu-378523DiVA, id: diva2:1298703
Forskningsfinansiär
Swedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Carl Tryggers foundation Tilgjengelig fra: 2019-03-25 Laget: 2019-03-25 Sist oppdatert: 2019-03-25bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekst

Personposter BETA

Johansson, BörjeVitos, Levente

Søk i DiVA

Av forfatter/redaktør
Johansson, BörjeVitos, Levente
Av organisasjonen
I samme tidsskrift
Computational materials science

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 133 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association
  • 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