Bent surface free energy differences from simulation

SURFACE SCIENCE

卷:482

Article; Proceedings Paper

Tartaglino, U ; Passerone, D ; Tosatti, E ; Di Tolla, F

关键词: molecular dynamics;    bending of surfaces;    surface thermodynamics (including phase transitions);    gold;    curved surfaces;   

DOI  :  10.1016/S0039-6028(01)00709-9

来源: Elsevier

【 摘 要 】

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(0 0 1) surfaces. (C) 2001 Elsevier Science B.V. All rights reserved.

【 授权许可】

Free