A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Ab initio investigation of the elastic properties of Ni3Fe

Julkaisun tekijät: Guisheng Wang, Qing-Miao Hu, Kalevi Kokko, Börje Johansson, Levente Vitos
Julkaisuvuosi: 2013
Journal: Physical Review B
Tietokannassa oleva lehden nimi: PHYSICAL REVIEW B
Lehden akronyymi: PHYS REV B
Numero sarjassa: 17
Volyymi: 88
Julkaisunumero: 17
Sivujen määrä: 10
ISSN: 1098-0121

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.

Last updated on 2019-21-08 at 22:44