First-principles study of mechanical and thermodynamic properties of W-V alloys

Abstract

Abstract The lattice structure, mechanical properties, electronic structure and thermodynamic properties of W1−xVx alloys (x = 0, 0.0625, 0.125, 0.25, 0.3125, 0.5 and 1) were calculated and simulated by first-principles method based on DFT. The mechanical properties including Poisson’s ratio, elastic moduli and B/G ratio were analysed via V concentration. The simulated results showed the ductility of alloys getting improved while the strength decreased with the addition of vanadium. And we calculated the anisotropy of Young’s modules and ideal tensile strength. The projected density of states is calculated to analyse the electronic structure. Furthermore, thermodynamic properties like Debye temperature and low temperature heat capacity were also calculated in this work. All the results can provide reference for selecting plasma facing materials in fusion reactor design.