V.M.Kuznetsov
,
G.E.Rudenskii
,
R.I.Kadyrov and P.Kaminskii (The Institute of Strength Physics and Material Science
,
Russian Academy of Sciences
,
Siberian Branch. Academicheskii av. 2/1
,
634048 Tomsk
,
Russia)
材料科学技术（英文）
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, alloys NiAl and Ni3Al. Results of the calculations are in good agreement with known experimental data both for pure metals and alloys.
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