First-principles calculations of Ni-Al-Cr alloys using cluster-plus-glue-atom model

The short range order and physical properties of Ni-Al-Cr alloys are studied by using the cluster-plus-glue-atom model. In the formula [Al-Ni-12]AlxCr3-x, x = 0, 0.5, 1.0, 1.5, 2.0, 2.5, Al atom is selected as the center of cluster, then twelve Ni atoms which are arranged at the nearest neighboring sites constructe a cluster, and Al atoms and Cr atoms which are located at second neighboring sites are glue atoms. The results of formation energy show that the configurations of cluster-plus-glue-atoms model are more stable than the other configurations with all compositions. The results of difference charge density show that the charge density transfer of Ni-Al-Cr system is mainly accumulated between Ni and Al atoms or between Ni and Cr atoms. It means that Ni-Al and Ni-Cr are more easily bonded than Ni-Ni and Al-Cr. The electronic band structures indicate that Ni-Al-Cr alloy has conductor properties. The hybrid effects between Ni-3d and Al-3p or Ni-3d and Cr-3d are obvious, which verifies that there are strong interactions between Ni and Al atoms or between Ni and Cr atoms.

Automated summary

In this study, the short range order and physical properties of Ni-Al-Cr alloys were investigated using the cluster-plus-glue-atom model. The results showed that the configurations of the cluster-plus-glue-atoms model were more stable and the bonding between Ni-Al and Ni-Cr was easier. Additionally, the Ni-Al-Cr alloy exhibited conductor properties and strong interactions between Ni and Al atoms as well as Ni and Cr atoms.