Abstract
Ab initio total energy calculations, based on the Exact Muffin-Tin Orbitals (EMTO) method in combination with the coherent potential approximation (CPA), are used to calculate the total energy of AuxV1–x and AuxNb1–x random alloys along the Bain path that connects the body-centred cubic (bcc) and face-centred cubic (fcc) structures as a function of composition x (0 ≤ x ≤ 1). The equilibrium Wigner–Seitz radius and the elastic properties of both systems are determined as a function of composition. Our theoretical prediction in case of pure elements (x = 0 or x = 1) are in good agreement with the available experimental data. For the Au–V system, the equilibrium Wigner–Seitz radius increase as x increases, while for the Au–Nb system, the equilibrium Wigner–Seitz radius is almost constant. The bulk modulus B and C44 for both alloys exhibit nearly parabolic trend. On the other hand, the tetragonal shear elastic constant C′ decreases as x increases and correlates reasonably well with the structural energy difference between fcc and bcc structures. Our results offer a consistent starting point for further theoretical and experimental studies of the elastic and micromechanical properties of Au–V and Au–Nb systems.
Published Version
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