Molecular dynamics simulation of crack tip processes in ceria and gadolinia doped ceria

► The gadolinia doped ceria is an important material for intermediate temperature solid oxide fuel cells. ► In industry, the cracks may propagate in the work, which would cause the whole system failure. ► In this paper, the fracture mechanisms of ceria and GDC are studied by using MD simulation. ► The critical stresses of crack propagation are calculated and compared to the elastic solution. ► Meanwhile, the effects of temperature, lattice orientation are also taken into consideration.