Author(s)

Lingping Xiao, Jiang Shen

.
Jiangxi Blue Sky University, Nanchang 330098, PR China.

The phase stability and site preference of the intermetallics LaFe_13-xT_x (T=Cr, Cu, Ga, Mn, Ni) with NaZn₁₃-type structure have been investigated by lattice inversion potentials. The calculated results indicate that each of the stabilizing elements Cr and Mn significantly decreases the cohesive energy of LaFe_13-xT_x and plays a role in stabilizing the 1:13 structure. The calculated lattice parameters of LaFe_13-xT_x (T=Al, Si) compounds are in good agreement with the experimental data. Qualitative analyses are carried out on the behavior of the Curie temperature and magnetocrystalline anisotropy. All the results indicate that the pair potentials based on the lattice inversion method can effectively give a deeper insight into the structure and property of complex materials.

Rare Earth Compounds, Interatomic Potentials, Site Preference, Computers Simulation.

L. Xiao and J. Shen, "Theoretical Study of the Rare Earth Compounds Lafe_13-Xt_x (T= Cr, Cu, Ga, Mn, Ni) and Curie Temperature Variation," Materials Sciences and Applications, Vol. 2 No. 8, 2011, pp. 1166-1174. doi: 10.4236/msa.2011.28157.