First-principles study of the most favored state of SIAs in Mo and W

Suzudo, Tomoaki   ; Tsuru, Tomohito   

It is important to accurately know the most stable state of self-lattice atoms (SIAs) for the study of irradiated materials. In recent first-principles calculations, SIA dumbbells inclined in the 11h (h 0.5) direction in Mo and W are slightly more stable compared with those in the 111 direction. However, the difference were small and no clear consensus has been obtained yet. The goal of the current study is to perform highly accurate first-principles calculations for Mo and W to provide the final answer to this problem and to clarify the physical mechanism of the inclination in both metals.