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JOURNALS // Matematicheskoe modelirovanie // Archive

Matem. Mod., 1991 Volume 3, Number 4, Pages 22–30 (Mi mm2213)

Computer experiment in science and engineering

Calculation of the isotope effect at the interstitials diffusion in crystals by the heating method

A. A. Givoderov, A. N. Varaksin

Ural Polytechnic Institute

Abstract: The impurity mass dependence of the diffusion coefficient $D(m)$ was investigated by the heating method (reduced version of molecular dynamics method). It is shown that $D(m)$ has a minimum near $m\sim M$ region ($M$ is the mass of a lattice atom), if the impurity interacts with the crystal by short- range potential. The dependence $D(m)$ is monotoneous (without the extremums) for long-range potential but $D(m)$ differs from prediction of the rates theory $D(m)\sim m^{-0,5}$.

Received: 30.11.1990



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