Abstract
This study investigates the mechanical, electronic, and thermodynamic properties of B2 NiAl alloyed with Sb, ranging from 0% to 100%. The calculations were conducted using the WIEN2k code based on the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework. Generalized Gradient Approximation (GGA) was employed to approximate the exchange-correlation energy. Our analysis of formation enthalpy indicates a preference for Sb to substitute Al sites. Furthermore, we have observed that the mechanical properties of NiAl can be enhanced by adjusting the chemical composition of Sb. Specifically, an increase in antimony content from 0% to 75% results in a notable improvement in ductility tensile, elevating it from 1.92 to 10.72. Conversely, this alteration diminishes the material's strength.
Moreover, both the band structures and density of states (DOS) indicate the metallic behavior exhibited by all NiAl1-xSbx compounds. In addition, we employ the Gibbs2 code to calculate thermodynamic properties, shedding light on the influence of temperature and pressure on the volume, heat capacity, Debye temperature and entropy S of NiAl1-xSbx.