Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress
Abstract
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.
Cite
@article{arxiv.cond-mat/9806148,
title = {Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress},
author = {Daniele Passerone and Erio Tosatti and Guido L. Chiarotti and Furio Ercolessi},
journal= {arXiv preprint arXiv:cond-mat/9806148},
year = {2009}
}
Comments
16 pages, 8 figures, REVTeX, submitted to Physical Review B