Atomistic Simulation for the Site Preference of Tb₃(Fe_28-XCo_X)V_1.0 Compounds

Abstract:

The effect of cobalt on the structural properties of intermetallic Tb₃(Fe_28-xCo_x)V_1.0 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 order of site preference of cobalt is 8j(Fe8), 4e(Fe11) and 2c(Fe1) which is in good agreement with experimental results. And the calculated lattice constants coincide quite well with experimental values. All these prove the effectiveness of interatomic pair potentials obtained through the lattice inversion method in the description of rare-earth materials.

• Periodical: Advanced Materials Research (Volumes 535-537)
• Pages: 1015-1018
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.535-537.1015
• Online since: June 2012
• Authors: Jing Sun, Shuo Huang, Jiang Shen, Ping Qian
• Keywords: Crystal Structural, Interatomic Potentials, Site Preference

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