Calculated structural properties of TbCu7-type disordered intermetallic compounds NdCo7 and Nd1−xYxCo6.8Zr0.2 (x = 0, 0.2, 0.4, 0.6)

An improved evolution from ordered CaCu5-type structure to disordered TbCu7-type structure has been implemented in this work based on the atomic simulation regarding intermetallic compounds NdCo7 and Nd1−xYxCo6.8Zr0.2 (x = 0, 0.2, 0.4, 0.6). The calculated powder patterns, phase stabilities, site preferences and structural properties, including lattice parameters, the shrinkages from 2c to 6l site in 2c layers, the 3g layer deformation, the dumbbell bond length distribution and inclination angle distribution as well as the effects of element Zr and Y in the compounds, are found to be in agreement with physical analysis and experiment.