Single-crystal elastic constants of ferromagnetic bcc Fe-based random alloys from first-principles theory
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 18, 184105- p.Article in journal (Refereed) Published
The elastic properties of ferromagnetic Fe1-xMx (M=Al, Si, V, Cr, Mn, Co, Ni, and Rh; 0 <= x <= 0.1) random alloys in the body-centered-cubic (bcc) crystallographic phase have been studied using the all-electron exact muffin-tin orbitals method in combination with the coherent-potential approximation. The theoretical lattice parameters and the single-crystal elastic constants agree well with the available experimental data. The most significant alloying effects are found for Al, Si, and Ni additions. All elements enlarge the lattice parameter and decrease the C-11, C-12, and C' elastic constants and the bulk modulus of bcc Fe. At the same time, C-44 is found to increase with Al, Si, V, Cr, or Mn and remain nearly constant with Co, Ni, and Rh. Accordingly, the elastic anisotropy of bcc Fe increases with all alloying elements considered here. The calculated alloying effects on the single-crystal elastic constants are shown to originate from volume effects in combination with the peculiar electronic structure of bcc Fe.
Place, publisher, year, edition, pages
2010. Vol. 81, no 18, 184105- p.
TOTAL-ENERGY CALCULATIONS, COHERENT-POTENTIAL APPROXIMATION, INITIO MOLECULAR-DYNAMICS, AUGMENTED-WAVE METHOD, IRON-NICKEL ALLOYS, AB-INITIO, MAGNETIC-PROPERTIES, ELECTRONIC-STRUCTURE, ALUMINUM-ALLOYS, SOLID-SOLUTIONS
IdentifiersURN: urn:nbn:se:kth:diva-27530DOI: 10.1103/PhysRevB.81.184105ISI: 000278141800028ScopusID: 2-s2.0-77955441751OAI: oai:DiVA.org:kth-27530DiVA: diva2:379360
FunderSwedish Research Council
QC 201012172010-12-172010-12-132011-11-23Bibliographically approved