Anisotropic surface stresses of a solid/fluid interface: Molecular dynamics calculations for the copper/methane...

The full tensorial surface stress of an interface between a face-centered cubic crystal (copper) and an isotropic liquid (methane) is computed for two crystal orientations {100} and {110} using molecular dynamics simulations. The bulk crystal orientation {100} is symmetric, whereas the {110} orientation is not. Finite size effects, which can be important in the case of an interface between an isotropic solid and a liquid, are studied in detail for the two crystal orientations. We first show that the symmetry of the surface stress tensor is that of the bulk crystal orientation. In the case of the asymmetric crystal orientation {110}, the relative difference between the components of the surface stress is substantial (∼50%). Finally, we show that finite size effects persist to much larger sizes in the case of the {100} orientation compared to the case of the {110} interface, for instance, through an artificial breakdown of the symmetry of the surface stress tensor.