Bent surface free energy differences from simulation
Loading...
Date
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Description
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.
14 pages, 2 figures, accepted for publication in Surface Science (ECOSS-19)
14 pages, 2 figures, accepted for publication in Surface Science (ECOSS-19)