Asymmetry of the atomic-level stress tensor in homogeneous and inhomogeneous materials

The stress tensor is described as a symmetric tensor in all classical continuum mechanics theories and in most existing statistical mechanics formulations. In this work, we examine the theoretical origins of the symmetry of the stress tensor and identify the assumptions and misinterpretations that lead to its symmetric property. We then make a direct measurement of the stress tensor in molecular dynamics simulations of four different material systems using the physical definition of stress as force per unit area acting on surface elements. Simulation results demonstrate that the stress tensor is asymmetric near dislocation cores, phase boundaries, holes and even in homogeneous material under a shear loading. In addition, the atomic virial stress and Hardy stress formulae are shown to significantly underestimate the stress tensor in regions of stress concentration.