Berlin 2012 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 17: Poster Session
MM 17.41: Poster
Montag, 26. März 2012, 17:00–19:00, Poster B
Simulation of diffusion processes in Ni and Al, due to the vacancy mechanism in metals on the basis of effective medium theory — •Sergiy Zamulko, Dmitriy Kropachev, and Ganna Kholmska — National Technical University of Ukraine ’Kyiv Polytechnic Institute’, Kyiv, Ukraine
In our work we calculated vacancy diffusion processes in nickel and aluminium that based on the effective medium theory. The computer modeling based on the effective medium theory and Atomic Simulation Environment software. The methodic of vacancy diffusion coefficient calculations in metals that based on the effective medium theory has been developed. The computer modeling of vacancy self-diffusion processes in nickel and aluminium has been carried out using the effective medium theory. It has been stated that self-diffusion coefficient of nickel is 0,58*10−17 m2/s, selfdiffusion coefficient of aluminium is 0,3*10−12 m2/s. Obtained results can be used for the further calculations of diffusion processes in metal materials on the base of the effective medium theory. And also using of effective medium theory allow accelerating the time for calculations comparing to classical DFT methods.