First-Principles Calculations of Elasticity Properties of AgW₂₀ Alloy

Abstract In this paper, the first-principles calculations based on DFT were employd to investigate the elasticity characteristics of AgW20 alloy. The elasticity constants of the single crystals are calculated using the finite strain method and Voigt – Reuss – Hill (VRH) approach. The universal anisortropic index (AU ), shear anisortropic index, orientation dependency of Young’s modulus, bulk modulus were used to characterize elasticity anisortropy behaviors. The calculated elasticity properties of AgW20 alloy show a remarkable elasticity anisortropy for AgW20 alloy.