Determining characteristic principal clusters in the “cluster-plus-glue-atom” model

The “cluster-plus-glue-atom” model can easily describe the structure of complex metallic alloy phases. However, the biggest obstacle limiting the application of this model is that it is difficult to determine the characteristic principal cluster. In the case when interatomic force constants (IFCs) inside the cluster lead to stronger interaction than the interaction between the clusters, a new rule for determining the characteristic principal cluster in the “cluster-plus-glue-atom” model has been proposed on the basis of IFCs. To verify this new rule, the alloy phases in Cu–Zr and Al–Ni–Zr systems have been tested, and our results indicate that the present new rule for determining characteristic principal clusters is effective and reliable.