Influence of carbon on hydrogen retention in molybdenum for nuclear material application: A first-principles investigation

Mo has been applied to nuclear material, in which H and carbon impurities are unavoidable. In view of this, we have studied the effect of carbon on the H retention in Mo using first-principles simulations. In perfect Mo, there is always repulsion between H and carbon, and impurity carbon cannot capture H atoms. With the appearance of vacancy in Mo, vacancy and carbon-vacancy cluster trap seven and six H atoms, respectively. This means that impurity carbon has little effect on the H vacancy capturing. Finally, we explore the H diffusion by considering the presence of one Mo-carbon layer in Mo. Away from the Mo-carbon layer, H jumps along the optimal route with a diffusion barrier of 0.12 eV. As H moves close and passes through the Mo-carbon layer, the H diffusion barrier is increased to 0.73 eV. Therefore, the repulsive interaction between H and carbon can increase the H energy barrier in the vicinity of the Mo-carbon layer, which prevent the H diffusion and permeation in Mo. The current results can explain the promoting mechanism of bubble formation due to impurity carbon implantation and help us design future Mo-based nuclear material.