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The Space Group of Nd 3 Fe 29–x Ti x : A2/m or P2 1 /c
Author(s) -
Hao ShiQiang,
Chen NanXian,
Shen Jiang
Publication year - 2002
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 - 10.1002/1521-3951(200211)234:2<487::aid-pssb487>3.0.co;2-v
Subject(s) - ab initio , group (periodic table) , space (punctuation) , lattice (music) , divergence (linguistics) , space group , crystallography , chemistry , ab initio quantum chemistry methods , physics , condensed matter physics , quantum mechanics , molecule , x ray crystallography , philosophy , linguistics , acoustics , diffraction
The structures of Nd–Fe compounds in 1 : 5, 1 : 12 and 2 : 17 are studied by the inverted ab initio potentials. The calculated lattice parameters are corresponding well to the experimental results. The site preference of Ti atoms in R 3 Fe 29– x M x is evaluated and the space group of Nd 3 Fe 29– x Ti x is identified as A2/m in the lower tolerance range. Moreover, the cohesive energy difference between A2/m and P2 1 /c is investigated, indicating that Nd 3 Fe 29– x Ti x belongs to A2/m. So a divergence of opinion on the space group of R 3 Fe 29– x M x ‐type structures is resolved successfully by the inverted ab initio potentials .