1 research outputs found
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.Comment: 16 pages, 8 figures, REVTeX, submitted to Physical Review