Molecular Dynamics Simulations of Nanocrystalline Nickel and Copper Revealing Different Failure Model of FCC Metals

We have previously reported that the fracture behavior of nanocrystalline (NC) Ni is via the nucleation and coalescence of nano-voids at grain boundaries and triple junctions, resulting in intergranular failure mode. Here we show in large-scale molecular dynamics simulations that partial-dislocation-mediated plasticity is dominant in NC Cu with grain size as small as ~ 10 nanometers. The simulated results show that NC Cu can accommodate large plastic strains without cracking or creating damage in the grain interior or grain boundaries, revealing their intrinsic ductile properties compared with NC Ni. These results point out different failure mechanisms of the two face-centered-cubic (FCC) metals subject to uniaxial tensile loading. The insight gained in the computational experiments could explain the good plasticity found in NC Cu not seen in Ni so far.