Bent surface free energy differences from simulation
Materials Science
2007-05-23 v1
Abstract
We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem formula, and subsequent integration of the stress with respect to strain as a function of bending curvature. The method is exemplified by obtaining and comparing free energy changes with curvature of various reconstructed Au(001) surfaces.
Keywords
Cite
@article{arxiv.cond-mat/0011470,
title = {Bent surface free energy differences from simulation},
author = {U. Tartaglino and D. Passerone and E. Tosatti and F. Di Tolla},
journal= {arXiv preprint arXiv:cond-mat/0011470},
year = {2007}
}
Comments
14 pages, 2 figures, accepted for publication in Surface Science (ECOSS-19)