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
Ab initio calculation of the elastic properties of Al1-xLix (x <= 0.20) random alloys
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0003-2832-3293
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
2005 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 71, nr 1Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Ab initio total energy calculations, based on the exact muffin-tin orbital (EMTO) theory, are used to determine the elastic properties of Al1-xLix random alloys (xless than or equal to0.20) in the face-centered-cubic crystallographic phase. The compositional disorder is treated within the framework of the single-site coherent potential approximation (CPA). The effect of the local lattice relaxation on the elastic constants is estimated using a supercell technique. We study the effect of the single-site approximation by comparing the theoretical ground-state properties calculated using different corrections to the Madelung energy. We find that the calculated equilibrium volumes and alloy formation energies strongly depend on the approximations employed in the Poisson equation, in accordance with former observations. At the same time, the experimental trends of the elastic moduli of disordered Al-Li alloys are well reproduced by the EMTO-CPA method. Using these theoretical results we show that the nonlinear effect of Li addition on the elastic constants originates from the detailed band structure of Al near the Fermi level.

sted, utgiver, år, opplag, sider
2005. Vol. 71, nr 1
Emneord [en]
generalized gradient approximation, coherent-potential approximation, random substitutional alloys, cubic transition-metals, ground-state properties, al-li, electronic-structure, 1st-principles calculation, pressure-dependence, phase-equilibria
Identifikatorer
URN: urn:nbn:se:kth:diva-14492DOI: 10.1103/PhysRevB.71.014201ISI: 000226735100063Scopus ID: 2-s2.0-16844365751OAI: oai:DiVA.org:kth-14492DiVA, id: diva2:332533
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2020-01-30bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Personposter BETA

Vitos, Levente

Søk i DiVA

Av forfatter/redaktør
Vitos, LeventeJohansson, Börje
Av organisasjonen
I samme tidsskrift
Physical Review B. Condensed Matter and Materials Physics

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 51 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