Variable Curvature Slab Molecular Dynamics as a Method to Determine   Surface Stress
  A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to constant-pressure MD) the curvature of the slab enters as an additional dynamical degree of freedom. The equations of motion of the atoms have been modified according to a variable metric, and an additional equation of motion for the curvature is introduced. We demonstrate the method to Au surfaces, both clean and covered with Pb adsorbates, using many-body glue potentials. Applications to stepped surfaces, deconstruction and other surface phenomena are under study. 
Daniele Passerone (1 and 2), Erio Tosatti (1, 2 and 3), Guido L.   Chiarotti (1 and 2) and Furio Ercolessi (1 and 2) ((1) In...