First-principles study of the phase stability and the mechanical properties of W-Ta and W-Re alloys

Abstract

The phase stability and mechanical properties of binary W 1-xTax and W1-xRex alloys were investigated using the full-potential augmented plane-wave method. The special quasirandom structures(SQSs) of these alloys are mechanically stable due to all of the positive elastic constants and negative binding energies. The binding energies of both the W1-xTax and W1-xRe x alloys also exhibit energy favorable asymmetry toward the W-rich side. In addition, the bulk modulus of the W1-xTax alloys decrease gradually with the increase of the Ta concentration, while those of the W1-xRex alloys increase gradually with the increase of the Re concentration. Consequently, the bulk modulus of W metal can be improved by doping with Re, implying that the resistance to deformation is enhanced. Based on the mechanical characteristic G/B and Poisson's ratio ν, both the W1-xTax and W1-xRex alloys are regarded as being ductile materials, the ductility of which improves with the increase of Ta or Re. © 2014 Author(s).