A systematic description of the thermodynamic, elastic and mechanical properties of binary Zr-based bcc alloys from first principles

Abstract

The effects of the dissolution of 3d, 4d, and 5d metals, as well as Al, In, and Sn in the bcc lattice of Zr, were studied within the framework of the electron density functional theory. Using the EMTO-CPA method, we calculated the lattice parameters, enthalpies of mixing, single-crystal elastic constants C11, C12, C44, and C', polycrystalline elastic moduli E, G, and plasticity characteristics of disordered Zr-based bcc alloys over a wide concentration range. The PAW-SQS method was used to study the effects of alloying on the specified properties of bcc Zr-X alloys, where X is a series of 4d elements Nb, Mo, Tc, Ru, Rh and 5d elements Ta, W, Re, Os, Ir for concentration cuts 6.25, 25 and 50 at.%. The analysis of concentration and periodic dependences of properties of alloys, their stability is carried out.