Effective Lennard-Jones potential for cubic metals in the frame of embedded atom model

Avinc A., Dimitrov V.

COMPUTATIONAL MATERIALS SCIENCE, cilt.13, sa.4, ss.211-217, 1999 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 13 Sayı: 4
  • Basım Tarihi: 1999
  • Doi Numarası: 10.1016/s0927-0256(98)00091-3
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.211-217
  • Bursa Uludağ Üniversitesi Adresli: Hayır

Özet

Generalized Lennard-Jones potentials are proposed in the frame of the embedded-atom method (EAM) of Daw and Baskes for homonuclear cubic metals. The basic functions of the model (the pair interaction potential, electron density function and embedding energy function) are presented in analytical forms. It is shown that N-body Finnis-Sinclair potentials and Daw-Baskes embedded atom potentials are mathematically equivalent. The developed potentials suit very well most of the fee metals and alkali metals, and they are convenient for computer simulations. (C) 1999 Elsevier Science B.V. All rights reserved.