Cohesion strength and fracture toughness of Mo-TiC interfaces

First principles calculations reveal that interface orientation plays a decisive role in determining the cohesion properties of Mo-TiC interfaces, i.e., the addition of TiC (111) surface to Mo (110) surface could increase the cohesion strength and toughness/ductility of Mo (110) surface, whereas TiC (100) surface would decrease the cohesion strength and toughness/ductility of Mo (100) or Mo (110) surface. The present calculated results are deeply understood in terms of electronic structure, agree well with experimental observations, and could clarify the two experimental controversies regarding the effects of TiC on cohesion strength and fracture toughness of Mo in the literature.