Influence of the twin boundary and Cr segregation on the spalling of Ni-base alloys by large-scale molecular dynamic simulations.

Large-scale nonequilibrium molecular dynamics simulation is used to study the effect of grain size and Cr segregation at the twin boundary (TB) on the spalling fracture mechanism of nickel based alloys. In particular, loading waves are designed so that the maximum tensile stress first appears in the grain interior for all the crystals with different grain sizes. In contrast to traditional understandings, no monotonous relationship between the spall strength and the grain size appears in our results. The spall strength is found to depend on the wave attenuation distance measured from the first maximum tensile stress position to the spalled TB as well as the accompanied microstructure evolutions. The number of spalling plane increases with the increase of TB or the decrease of the grain size. As the grain size continues to decrease, a greater impact strength is required to cause spallation fracture at multiple TBs. In this case, the spall strength becomes insensitive to the first maximum tensile stress position. With the increment of solute atom concentration, the number of the spalling plane increases when the solution is segregated. But it decreases when the solution is uniformly distributed. Such a result is explained by segregation-enhanced energy dissipation and interactions between the waves and the microstructures nearby TBs. In particular, the shock wave would induce a local lattice reorientation nearby the TB depending on its segregation degree and the lattice reorientation would modify the slip manner of stacking faults and, thus, affect void nucleation and growth. The lattice reorientation would also contribute to the generation of sub-grain boundaries inside the grains in terms of the movement of stacking faults. Void nucleation at the sub-GB is the main cause of fracture at the grain interior. [ABSTRACT FROM AUTHOR]