An efficient algorithm for computing the primitive bases of a general lattice plane

Abstract

The atomistic structures of interfaces and their properties are profoundly influenced by the underlying crystallographic symmetries. Whereas the theory of bicrystallography helps in understanding the symmetries of interfaces, an efficient methodology for computing the primitive basis vectors of the two-dimensional lattice of an interface does not exist. In this article, an algorithm for computing the basis vectors for a plane with Miller indices (hkl) in an arbitrary lattice system is presented. This technique is expected to become a routine tool for both computational and experimental analysis of interface structures.