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P. Warczok, Y.V. Shan, E. Kozeschnik:
"Lattice Monte Carlo analysis of vacancy diffusion in the presence of discrete trapping";
Talk: 8th International Conference on Diffusion in Solids and Liquids - DSL-2012, Istanbul, Türkei; 2012-06-25 - 2012-06-29.

The lattice Monte Carlo method is a well-established technique for the simulation of solid-state transformation and diffusion processes. In this work, the impact of vacancy-solute binding on substitutional diffusion in binary alloys is investigated. Classic Metropolis algorithm is applied in the face centered cubic system with a single vacancy present and the interaction between the alloy components is set to zero (a random alloy). Number of jump attempts is interpreted in term of time variable and the vacancy migration is measured. The vacancy diffusivity is the fastest for the ideal solution case and decreases with the vacancy preference toward any of the alloy components. If the vacancy/solute binding energy is attractive, the impact of trapping on the mobility of vacancies is significant. The diffusion of the vacancy/solute complex can be hardly observed. The relation between the correlation factor of the vacancy movement and the vacancy jumps vacancies is analyzed. These observations are taken as a basis for a discussion of experimental diffusion coefficients of vacancies in binary Al alloys.