Structural stability and structural imitation of (M = Mn, Mo, Nb, Ti, V, Al, Cr, Ni and Si)

Abstract:

The structural stability of La₂Co_17-xM_x (M = Mn, Mo, Nb, Ti, V, Al, Cr, Ni and Si) based on the interatomic potential has been studied. The calculated site preference of the third element M is found to be the 6c site, which is in agreement with the experiments. In the calculations, if the crystal cohesive energy of La₂Co₁₆Mn is taken as the highest one in the crystallization of La₂Co_17-xM_x, the lowest content x of the third element M (M = Mn, Mo, Nb, Ti and V) required to stabilize La₂Co_17-xM_x, is near that found in the experiments. The differences of the cell parameters between the calculated and the experimental values are less than 0.4%. The differences of the atomic parameters for Co (or M) between the calculated and the experimental values are about or even smaller than 1%, and that of La is about 3%. Because the energies of La(Co_1-xAl_x)₁₃ are lower than those of La₂(Co_1-xAl_x)₁₇, La₂(Co_1-xAl_x)₁₇ could not be formed in the experiments. In the calculations, with either a range of deformation of the structure or the reconstruction of the initial structure La₂Co₁₇ from LaCo₅, the same results including the cohesive energy curves and the crystallographic parameters can be retrieved after the action of the interatomic potentials.