Second-moment interatomic potential for aluminum derived from total-energycalculations and molecular dynamics application

We have obtained an interatomic potential for Al within the second-moment a pproximation of the tight-binding theory by fitting to the volume dependenc e of the total energy of the metal, computed by first-principles APW calcul ations. This scheme was applied to calculate the bulk modulus, elastic cons tants, vacancy formation and surface energies of Al. The predicted values a re in good agreement with the measurements. We also have used this potentia l to perform molecular-dynamic simulations and determine the temperature de pendence of the lattice constant and atomic mean-square displacements (MSDs ), as well as the phonon spectra and surface related thermodynamic properti es. A satisfactory accuracy has been obtained, denoting the success of the method. (C) 2000 Elsevier Science B.V. All rights reserved.