BULK AND SURFACE-PROPERTIES OF ALUMINUM - A MOLECULAR-DYNAMICS SIMULATION

ELBAYYARI Z., ERKOC S.

MATERIALS CHEMISTRY AND PHYSICS, vol.37, no.4, pp.382-388, 1994 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 37 Issue: 4
  • Publication Date: 1994
  • Doi Number: 10.1016/0254-0584(94)90179-1
  • Journal Name: MATERIALS CHEMISTRY AND PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.382-388
  • Middle East Technical University Affiliated: No

Abstract

We have investigated the bulk and surface properties of aluminum using the molecular-dynamics technique. In the simulation a recently developed empirical many-body potential energy function, which contains two- and three-body atomic interactions, has been used. The bulk properties of specific heat capacity and vacancy formation energy have been calculated, and the surface properties of surface energy, surface vacancies, and adatoms on the (001) surface, have been investigated at low temperature.