An efficient semi-empirical interatomic potential model for C15 Laves phase Al–rare-earth intermetallic compounds

We present an efficient semi-empirical interatomic potential model for the intermetallic compounds of C15 Laves phase compounds, Al2M (M=NdM=Nd, Pr). The transferability of the TB parameters originally derived for the pure metals is confirmed. With the extension of model from the one which has been derived for pure metals, we can construct a potential function for the A–B compounds once parameters for metals A and B are known if the data of the equilibrium crystal structures are available. The agreements of the calculated and the experimental data for the elastic constants are successfully achieved through fitting to the bulk moduli and the interatomic separations. The results show that the angular-dependent non-pairwise model is not only physically appropriate, but improves the description of complex potential energy landscape when predicting such as tetragonal shear strain elastic constants.