Elastic and electronic properties of partially ordered and disordered Zr(C1−xNx) solid solution compounds: A first principles calculation study

Abstract

The elastic properties and electronic structures of partially ordered and disordered Zr(C1−xNx) solid solution compounds were investigated using first principles calculations to understand the effects of nitrogen content and atomic distribution. To obtain a proper exchange–correlation energy, we used local density and generalized gradient approximations with Perdew–Burke–Ernzerhof (LDA and GGA-PBE) parametrization. Partially ordered and disordered structures of Zr(C1−xNx) compounds were expressed using unit cell and special quasi-random structure (SQS) models, respectively. We demonstrated that although the disordered models have P1 symmetry with different model sizes and cell shapes compared with ordered models, they reproduce the equilibrium structure and elastic properties of the Zr(C1−xNx) compounds with B1 (Fm-3m) symmetry. However, clear differences exist in the electronic structures. Therefore, the atomic configuration is essential for calculating the electronic structures of the Zr(C1−xNx) compounds.