Local atomic short-range-order features of NiZr, AlZr and BCr crystalline phases

Crystalline and non-crystalline alloys are characterized by specific nearest-neighbor coordination polyhedral clusters representing the local tomic short-range-order features of their parent phases. In this paper, NiZr, AlZr and BCr crystalline phases are investigated from the view of clusters because they have the same structures described by traditional crystallography. The result is that they have the different local atomic features, which are likely to be due to the slight differences in the size of unit cell and atomic position. Different from traditional crystallography, this description gives the structure information about short-range-order of that phase, so it can provide a new idea for phase classification and material design.