English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We discuss a computationally efficient classical many-body potential designedto model the Al-Al interaction in a wide range of bonding geometries. We showthat the potential yields results in properties in excellent agreement withexperiment and ab initio results for a number of bulk and surface properties,among others for surface and step formation energies, and self-diffusionbarriers. As an application, free energy calculations are performed for the Al(100) surface by Monte Carlo thermodynamic integration and the quasi-harmonicapproximation. Comparison of the latter approximation with the reference MonteCarlo results provides informations on its range of applicability to surfaceproblems at high temperatures.Comment: 11 pages, 5 ps figures, uses revtex/epsf. to appear on PR

Quasiharmonic versus exact surface free energies of Al: A systematic study employing a classical interatomic potential