An Examination on Atomic-level Stress Calculations by Nanoindentation Simulation via the Quasicontinuum Method

Nanoindentation simulations on single crystals Al and Cu via the quasicontinuum method have been performed. Two kinds of atomic-level local stress calculation methods, i.e. the coarse-grained local stress and the virial local stress, are employed to calculate the stress state of the contact area. Various comparisons between the coarse-grained local stress and the virial local stress have been made. Firstly, the averaged normal stress beneath the contact surface calculated by coarse-grained method agrees well with continuum mechanical pressure measurement, while the virial method gives unphysical results sometimes. Secondly, the coarse-grained results reflect the indenter size effect on the critical shear stress quite accurately, while the virial calculations fail. Thirdly, the distribution of maximum shear stress of the coarse-grained method predicts the defects nucleation locations reliably, while the distribution of virial local stress gives an incorrect prediction sometimes. Thus it is concluded that the coarse-grained method can offer a more reliable description of the local stress states of atoms in spatially inhomogeneous solids.