Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress

Details Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress

1998-06-11

arxiv.org/abs/cond-mat/9806148v1

Physics

Condensed Matter

Materials Science

16 pages, 8 figures, REVTeX, submitted to Physical Review B

Scientific paper

10.1103/PhysRevB.59.7687

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.

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