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Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces
Author(s) -
Kellou A.,
Nabi Z.,
Tadjer A.,
Amrane N.,
Fenineche N.,
Aourag H.
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301848
Subject(s) - feti , nickel titanium , materials science , monoclinic crystal system , phase (matter) , plane wave , condensed matter physics , metallurgy , shape memory alloy , crystallography , finite element method , thermodynamics , chemistry , crystal structure , optics , physics , domain decomposition methods , organic chemistry
The full‐potential linearized augmented plane waves (FP‐LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2‐MTi ( M = Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. The martensic transformation (MT) occurs from the austenic B2 (CsCl structure) to the monoclinic B19' phase upon cooling. Spin‐polarized slab calculations are carried out to study the FeTi(001), CoTi(001), and NiTi(001) surfaces and the FeTi/CoTi, FeTi/NiTi, and CoTi/NiTi interfaces. The stability mechanism of the interface is related to the calculated ideal work of adhesion. The corresponding electronic structure and local magnetic moments of the surface, sub‐surface, and central layers are also given. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)