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...

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Bibliographic Details
Published in:arXiv.org 1998-06
Main Authors: Passerone, Daniele, Tosatti, Erio, Chiarotti, Guido L, Ercolessi, Furio
Format: Article
Language:English
Subjects:
Adsorbates
Curvature
Equations of motion
Mathematical analysis
Molecular dynamics
Thin plates
Online Access:Get full text
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.9806148