Site preference of transition-metal elements additions on mechanical and electronic properties of B2 DyCu-based alloys

摘要

Ab initio calculations have been performed to predict the site preference and mechanical behavior of transition-metal elements in B2 DyCu alloy. The formation enthalpy of these ternary alloys indicates that the majority of the transition metal elements tend to replace a Cu site and form Dy8Cu7M intermetallics. According to the calculated results of mechanical modulus of each compound, Dy7Cu8V possesses the highest ductility and Dy7Cu8Hf etc. have the higher shear modulus and Young's modulus. The anisotropic factors, 3D and 2D directional Young's modulus predict DyCuM compounds are all anisotropic materials, but the degree of anisotropy is very small. In addition, the electronic densities of states and electron density difference explain the electron properties of DyCuM compounds and further discuss their structural stability and mechanical behavior. (C) 2017 Elsevier Ltd. All rights reserved.