Using first-principles calculations to predict the mechanical properties of transmuting tungsten under first wall...

Tungsten and tungsten alloys are being considered as leading candidates for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for the design of magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield and low long-term disposal radioactive footprint. Yet, despite these relevant features, tungsten also presents a very low fracture toughness, mostly associated with inter-granular failure and bulk plasticity, that limits its applications. Significant neutron-induced transmutation happens in these tungsten components during nuclear fusion reactions, creating transmutant elements including Re, Os and Ta. Density functional theory (DFT) calculations that allow the calculation of defect and solute energetics are critical to better understand the behavior and evolution of tungsten-based materials in a fusion energy environment. In this study, we present a novel computational approach to perform DFT calculations on transmuting materials. In particular, we predict elastic and plastic mechanical properties (such as bulk modulus, shear modulus, ductility parameter, etc) on a variety of W-X compositions that result when pure tungsten is exposed to the EU-DEMO fusion first wall conditions for ten years.