Ab initio investigation of the elastic properties of Ni3Fe
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 88, no 17, 174205- p.Article in journal (Refereed) Published
Ab initio alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to determine the elastic properties of Ni-Fe alloys with Fe:Ni ratio 1:3. The interplay between magnetic and chemical effects is investigated by computing the lattice parameters and the single-and polycrystal elastic moduli for different partially ordered structures in the ferro-and paramagnetic states. It is found that the influence of long-range chemical order on the bulk properties strongly depends on the magnetic state. The largest magnetic-order-induced changes are obtained for the chemically ordered L1(2) phase. The ferromagnetic L1(2) system possesses similar to 5.4% larger elastic Debye temperature than the paramagnetic L1(2) phase, which in turn has a similar Theta(D) as the chemically disordered face-centered cubic phase in either the ferro-or paramagnetic state. It is concluded that magnetic ordering has a substantially larger impact on the bulk parameters of Ni3Fe than chemical ordering. The calculated trends are explained based on the electronic structure of nonmagnetic, ferromagnetic, and paramagnetic ordered and disordered phases.
Place, publisher, year, edition, pages
2013. Vol. 88, no 17, 174205- p.
Single-Crystal Alloys, Coherent-Potential Approximation, Order-Disorder, Stiffness Coefficients, Configurational Order, Room-Temperature, Atomic Volume, Phase, Stability, Constants
Other Physics Topics
IdentifiersURN: urn:nbn:se:kth:diva-139203DOI: 10.1103/PhysRevB.88.174205ISI: 000327933500003ScopusID: 2-s2.0-84890386334OAI: oai:DiVA.org:kth-139203DiVA: diva2:686880
FunderSwedish Research CouncilEU, European Research Council
QC 201401132014-01-132014-01-082015-06-16Bibliographically approved