Bent surface free energy differences from simulation

2000/11/28 by U. Tartaglino, D. Passerone, Daniele Passerone +4 · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Graphene research and applications #Surface Modification and Superhydrophobicity #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions

paper · pdf · doi:10.1016/s0039-6028(01)00709-9

published as Surf. Sci. 482-485 (2001) 1331 · 14 pages, 2 figures, accepted for publication in Surface Science (ECOSS-19)

arxiv created 2000/11/28 · openalex publication_date 2001/06/01 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

Citations

• Polymorphic transitions in single crystals: A new molecular dynamics method
• Molecular dynamics simulations at constant pressure and/or temperature

Cited by

• Bending strain-driven modification of surface reconstructions: Au(111)

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