
We present an efficient semi-empirical interatomic potential model for the intermetallic compounds of C15 Laves phase compounds, Al 2 M (M = 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.
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 2 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Average | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
