A model of binding forces in metals and alloys, based on the density functional theory and accounted effects of the many-body interactions, was proposed. The developed method can be easily applied for study of metals and alloys by the molecular dynamics simulation. The potentials of interatomic interactions have been found by the proposed method and applied for calculations of equation of state, elastic moduli and phonon dispersion in metals Ni, Al, and alloys NiAl, Ni3Al. Results of the calculations are in good agreement with known experimental data both for pure metals and alloys.
|Журнал||Shiyou Huagong/Petrochemical Technology|
|Состояние||Опубликовано - 1 дек 1998|
ASJC Scopus subject areas
- Chemical Engineering(all)
- Fuel Technology