1999/05/13 by U. Hansen, P. Vogl, Vincenzo Fiorentini +1 · 53 citations
Earth and Planetary Sciences · Materials Science · Mathematics · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Chemical Physics Studies #Condensed matter physics #Diffusion #Diffusion Monte Carlo #Geometry #Interatomic potential #Many-body theory #Markov chain Monte Carlo #Materials science #Mathematics #Microstructure and mechanical properties #Molecular dynamics #Molecule #Monte Carlo method #Monte Carlo molecular modeling #Physics #Quantum mechanics #Range (aeronautics) #Statistical physics #Surface (topology) #Thermodynamics #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1103/physrevb.60.5055
published in Physical review. B, Condensed matter 60(7), 5055-5064 (American Physical Society) · 11 pages, 5 ps figures, uses revtex/epsf. to appear on PRB
arxiv created 1999/05/13 · openalex publication_date 1999/08/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in excellent agreement with experiment and ab initio calculations for a number of bulk and surface properties, among others for surface and step formation energies, and self-diffusion barriers. As an application, free-energy calculations are performed for the Al (100) surface by Monte Carlo thermodynamic integration and the quasiharmonic approximation. Comparison of the latter approximation with the reference Monte Carlo results provides information on its range of applicability to surface problems at high temperatures.