ABSTRACT The phase stability and site preference of the intermetallics LaFe13-xTx (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 LaFe13-xTx and plays a role in stabilizing the 1:13 structure. The calculated lattice parameters of LaFe13-xTx (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.
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