Embedded atom method for theoretical strength and stability of some fcc metals


Ciftci Y. , Colakoglu K.

ACTA PHYSICA POLONICA A, cilt.100, ss.539-552, 2001 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 100 Konu: 4
  • Basım Tarihi: 2001
  • Doi Numarası: 10.12693/aphyspola.100.539
  • Dergi Adı: ACTA PHYSICA POLONICA A
  • Sayfa Sayıları: ss.539-552

Özet

The structural phase transformation and theoretical strength of fcc metals Ni, Cu, Ag, Al, An, and Pt under [100] uniaxial loading are studied by using analytical embedded-atom-potential method. In the present calculations the stress-free bcc phase is found unstable and fec phase is found to be stable. The obtained energy differences of fcc-bcc phases are comparable with those found by the first-principles calculations and experiments for all metals considered. The present pair potential in the embedded-atom method is used for the first time for this purpose. Theoretical lattice parameters, volumes, and energies of the bcc and fee structures for each metal at zero pressure are calculated and compared with the available experimental values. Third-order elastic constants and pressure-volume curves for studied metals are also investigated and found generally good agreement with experiments.