Influence of grain boundary misorientation on intergranular fracture of nanocrystalline palladium

Atomistic simulations of tensile straining of three-dimensional nanocrystalline palladium samples at room temperature and at a constant strain rate of $$10⁸\,\hbox {s}^-1$$ were performed. Potential understating surface energies and therefore facilitating intergranular fracture was applied for modeling of interatomic interactions. Palladium samples subjected to uniaxial straining have demonstrated initiation of intergranular cracks which have occurred preferably at the high-angle grain boundaries oriented perpendicular to the direction of applied strain and independently of their tilt/twist character. Further propagation of cracks took place along the adjacent grain boundaries. No cases of intergranular fracture at low-angle grain boundaries, of both the general and special character, were found. Intergranular fracture was observed only in an insignificant number of special high-angle grain boundaries.