First-Principles Study of Structural Stability and Mechanical Properties of Ta–W–Hf Alloys

In order to obtain the effect of W and Hf elements on mechanical properties Ta–W–Hf alloys, structural, mechanical, electronic Ta–xW–6.25Hf (x = 6.25, 12.50, 18.75, 25.00, 31.25, 50.00) alloys were studied using first-principles calculation based density functional theory, supercell method. The calculated formation enthalpy elastic constants clarify that have structural dynamical stability. cohesive energy decrease with increase in content, increases when element is added Ta–W alloy. addition, bulk modulus (B), shear (G), Young’s (E) for each Ta–xW gradually concentration. B, G, E lower than alloy under same content conditions, suggesting alloying higher concentration becomes softer Based characteristic, B/G Poisson’s ratio are those over 25%, ductility improves addition Hf, can reduce anisotropy alloys. Furthermore, states shows metallicity Ta. results this work provide underlying insights needed guide design excellent properties.