First-Principles Phase Stability Calculations of Zr3Al 1-x Nb x Alloys with L1 2 and DO a Structures

摘要: We reports the effect of substitution Nb on physical properties Zr3Al1-xNbx using FP-LAPW method based density functional theory (DFT) for structural, electronic, and mechanical properties. In order to understand relative stability between L12 DOa structures by gradual in Zr3Al, we have performed total-energy calculations Zr3Al0.75Nb0.25, Zr3Al0.5Nb0.5, Zr3Al0.25Nb0.75 both at different volumes. The first-principles clearly show that cubic symmetry, which favors greater ductility, is retained alloy up composition Zr3Al0.5Nb0.5 hence may be potential use structural applications. transition from orthorhombic structure found good agreement with experimental observation. cohesive energy, equilibrium lattice constants, bulk modulus, including its pressure derivative as a function substitution, are also calculated compared available values.