TY - JOUR
T1 - First-principles investigation of L10-disorder phase equilibria of Fe-Ni, -Pd, and -Pt binary alloy systems
AU - Mohri, Tetsuo
AU - Chen, Ying
N1 - Funding Information:
A part of FLAPW calculation in the present work was carried out during the period when one of authors (Y. Chen) worked in Japan Science and Technology Corporation (JST) as an invited researcher. This part of results is opened in the Database System for Electronic Structures of JST by following the URL: http://caldb.nims.go.jp/ . The part of the present work was supported by NAREGI Nanoscience Project, Ministry of Education, Culture, Sports, Science and Technology, Japan.
PY - 2004/11/30
Y1 - 2004/11/30
N2 - FLAPW total energy electronic structure calculations are combined with cluster variation method in order to perform first-principles investigation of phase equilibria for three kinds of Fe-based binary alloy systems, Fe-Ni, Fe-Pd, and Fe-Pt. A particular focus of the present investigation is placed on L1 0-disorder phase equilibria. The lattice vibration effects are incorporated within the quasi-harmonic approximation via Debye-Gruneisen model. The ground state analysis revealed that magnetism plays a crucial role in the phase stability of each system. The calculated transition temperatures for Fe-Pd and Fe-Pt systems are in close agreement with experimental ones. The lattice vibration effects further improves the accuracy, and it is found that magnetic fine structure also affects the resultant transition temperature in Fe-Pt system. Although L10-ordered phase does not appear as a stable ordered phase in a conventional phase diagram of Fe-Ni system, the present first-principles calculation suggests the possibility of the stabilization of this phase. The effect of the second nearest neighbor pair interactions as well as multibody interactions are investigated.
AB - FLAPW total energy electronic structure calculations are combined with cluster variation method in order to perform first-principles investigation of phase equilibria for three kinds of Fe-based binary alloy systems, Fe-Ni, Fe-Pd, and Fe-Pt. A particular focus of the present investigation is placed on L1 0-disorder phase equilibria. The lattice vibration effects are incorporated within the quasi-harmonic approximation via Debye-Gruneisen model. The ground state analysis revealed that magnetism plays a crucial role in the phase stability of each system. The calculated transition temperatures for Fe-Pd and Fe-Pt systems are in close agreement with experimental ones. The lattice vibration effects further improves the accuracy, and it is found that magnetic fine structure also affects the resultant transition temperature in Fe-Pt system. Although L10-ordered phase does not appear as a stable ordered phase in a conventional phase diagram of Fe-Ni system, the present first-principles calculation suggests the possibility of the stabilization of this phase. The effect of the second nearest neighbor pair interactions as well as multibody interactions are investigated.
KW - CVM
KW - Fe-Ni
KW - Fe-Pd
KW - Fe-Pt
KW - First-principles calculation
KW - FLAPW
KW - L1 phase
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U2 - 10.1016/j.jallcom.2004.04.030
DO - 10.1016/j.jallcom.2004.04.030
M3 - Conference article
AN - SCOPUS:7544224450
SN - 0925-8388
VL - 383
SP - 23
EP - 31
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
IS - 1-2
T2 - Proceedings of the 14th International Conference on Solid Comp.
Y2 - 6 July 2003 through 11 July 2003
ER -