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
Bent surface free energy differences from simulation / Tartaglino, U.; Passerone, D.; Tosatti, E; DI TOLLA, F.. - In: SURFACE SCIENCE. - ISSN 0039-6028. - 482-485:Part 2(2001), pp. 1331-1336. [10.1016/S0039-6028(01)00709-9]
Bent surface free energy differences from simulation
TOSATTI E;
2001-01-01
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) surfacesI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
