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The Scientific World Journal
Volume 2013, Article ID 919182, 6 pages
Research Article

Phase Stability and Site Preference of Tb-Fe-Co-V Compounds

Institute of Applied Physics, University of Science and Technology, Beijing 100083, China

Received 29 April 2013; Accepted 11 June 2013

Academic Editors: S. V. Dmitriev and Z. Zhang

Copyright © 2013 Jing Sun et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The effect of cobalt on the structural properties of intermetallic with Nd3(Fe,Ti)29 structure has been studied by using interatomic pair potentials obtained through the lattice inversion method. Calculated results show that the preferential occupation site of the V atom is found to be the 4i(Fe3) site, and Fe atoms are substituted for Co atoms with a strong preference for the 8j(Fe8) site. The calculated lattice constants coincide quite well with experimental values. The calculated crystal structure can recover after either an overall wide-range macrodeformation or atomic random motion, demonstrating that this system has the stable structure of Nd3(Fe,Ti)29. All these prove the effectiveness of interatomic pair potentials obtained through the lattice inversion method in the description of rare-earth materials.