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First‐Principles Study of Structure, Magnetic Properties, and Stability of η‐Carbides (M,Fe) 3 W 3 C (M = Ti, V, Cr, Mn, Co, and Ni)
Author(s) -
Suetin Dmitrii V.,
Medvedeva Nadezhda I.
Publication year - 2019
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.201900108
Subject(s) - carbide , materials science , transition metal , metal , crystallography , ab initio , ab initio quantum chemistry methods , metallurgy , chemistry , biochemistry , organic chemistry , molecule , catalysis
The elastic moduli, stability, electronic structure, and magnetic properties of quaternary η‐carbides M 3− x Fe x W 3 C (M = Ti, V, Cr, Mn, Fe, Co, Ni and x = 0,1,2) are studied using ab initio calculations. Stabilities of quaternary M 3− x Fe x W 3 C and binary carbides (MC, M 3 C, M 6 C, M 7 C 3 , M 5 C 2 , M 23 C 6 ) are compared and their competition depending on the type of metal is discussed. The η‐phases are the only stable carbides for the late transition metals (Fe, Co, and Ni), whereas they are least stable for the beginning 3 d ‐elements (M = Ti, V). The magnetic properties of η‐carbides are shown to depend strongly on the type and concentration of the 3 d metal M.