Correlation between grain size and dynamic response of NiTi alloy during intense shock-induced multi-spallation

This work committed to performing non-equilibrium molecular dynamics simulations to explore the influence of grain size on multi-spall performance of nanocrystalline nickel-titanium (NiTi) alloy. By comparing the calculated Hugoniot relationship with present experimental results, the Finnis-Sinclair (FS) type potential used in this work was verified to be suited for reproducing the shock behavior of NiTi alloy at high strain rate. During shock wave evolution, a single plastic wave was clearly observed in the sample with grain size of 5 nm, while there was a more pronounced elastic-plastic double wave structure at larger grain size. According to the free surface velocity history, the predicted spall strength exhibited a decreasing tendency and subsequently increased when the grain size decreased from 50 to 5 nm, indicative of a critical grain size (10 nm). Correspondingly, there were multiple spall planes appearing in the sample, the grain size of which was not smaller than the critical one. Contrarily, a single spall plane was observed at 5 nm. By counting the void distribution statistic, we found that as the grain size increased, the void-nucleation behavior changed from the intergranular to intergranular/transgranular coexisting pattern. In consequence, more nucleation sites were provided to promote an increase in the number of voids. Interestingly, for intergranular, there were much more voids involved in spallation at smaller grain size, which was attributed to grain boundary effect. The results demonstrated that void evolutions rarely occurred at the grain boundaries parallel to the loading direction. Moreover, when the grain size was larger than 5 nm, the B19 phases were found to be produced around those potential void-nucleation sites. After void nucleation, these B19 phases decreased till disappearance, accompanied by the proliferation of a large number of [100] dislocations. Such dislocations accumulated in the region without voids could block the void growth in this region, which was expected to be the reason for the formation of multiple spall planes. On the contrary, the absence of dislocations at 5 nm was inclined to the fact that the space for dislocation emission and aggregation was preoccupied by nucleated voids.