Improved Tight Binding Parametrization for the Simulation of Stacking Faults in Aluminium

Abstract

We refit the NRL tight binding parameterization for Aluminium by Mehl \emph{et al} [Phys. Rev. B, 61, 4894 (2000)], to a database generated via full potential Linearized Augmented Plane Wave (LAPW) Density Functional Theory (DFT) calculations. This is performed using a global optimization algorithm paying particular attention to reproducing the correct order of the angular symmetries of the tight binding fcc and bcc bandstructure. The resulting parameterization is found to better predict the hcp phase and both the stable and unstable planar stacking fault defect energies.

4 pages, 3 figures, submitted to Phys. Rev. B

References in corpus (4)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Applications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals
• Generalized stacking fault energy surfaces and dislocation properties of aluminum