Shchyglo O. Many-body strain-induced effects in substitutional alloys with atomic size mismatch

Українська версія

Thesis for the degree of Candidate of Sciences (CSc)

State registration number

0406U003411

Thesis Registration Form

0406U003411.pdf

Applicant for

Specialization

  • 01.04.07 - Фізика твердого тіла

04-07-2006

Specialized Academic Board

Д26.168.02

Essay

The iteration topological refinement procedure was developed. The procedure allows successively constructing Fourier-components of the interatomic potential in binary alloys using the data of ab-initio calculations of full energies of ordered structures with chosen composition. The strain-induced effects caused by the atomic size mismatch are parameterized in terms of generalized Kanzaki forces. The procedure was demonstrated on the example of Cu3Au alloy with FCC crystal lattice. It was shown, that two- and many-body forces rapidly decay by the absolute value with the increase of the interatomic distance, and the absolute value of many-body forces mach smaller then the absolute value of two-body forces. The proposed methods can be used not only for the alloys treatment, but also for the study of other alloy systems (for example semiconductors, magnetics and low dimensional systems).

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disser.doc

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