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）
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.
关键词:
VM.Kuznetsov
,
R.I.Kadyrov and G.E.Rudenskii (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）
The surface energy values of (100), (110), (111) surfaces in Ni. Al and ordered alloys NiAl and Ni3Al have been calculated within the framework of methodology based upon the electron density functional method. The results of calculations are in good agreement with the known for pure metals experimental data and in case of Ni3Al allop There is also a good agreement with the results obtained by calculation using the embedded atom method. The investigation has been carried out in this work to show that the surface energy σ of alloys can not be interpreted as an averaged concentration σ of pure metals. For NiAl, the obtained resulsts reveal considerable distinctions in anisotropy of a in comparison to the anisotropy of surface energy in pure matals.
关键词:
