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


ELBAYYARI Z., ERKOC S.

MATERIALS CHEMISTRY AND PHYSICS, cilt.37, ss.382-388, 1994 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 37 Konu: 4
  • Basım Tarihi: 1994
  • Doi Numarası: 10.1016/0254-0584(94)90179-1
  • Dergi Adı: MATERIALS CHEMISTRY AND PHYSICS
  • Sayfa Sayıları: ss.382-388

Özet

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.