A first principles investigation of W1-xMox (x=0-68.75 at.%) alloys: Structural, electronic, mechanical and thermal properties

Molybdenum (Mo) is becoming a focused addition in tungsten (W) while the influence mechanisms of Mo in W remain unclear. The structural, electronic, mechanical and thermal properties of W-Mo binary alloys are systematically studied by using the first principles method based on different substitution models within a large scaled Mo addition (0-68.75 at.%). Present study shows that, Mo is favorable to the stability and ductility of W and unfavorable to its thermal expansion coefficient, heat capacity and bulk modulus. The relation between the electronic bonding, microstructure and mechanical properties reveals that Mo may induce the refinement of the grain size and strengthen the W alloys by the preferentially precipitated W-Mo cluster. These influencing mechanisms may provide guidance for further design of new W-Mo related alloys with moderate density, improved strength, ductility and thermal stabilities for their specific requirement in the aerospace applications. (C) 2020 Elsevier B.V. All rights reserved.