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Y.V. Shan, E. Kozeschnik:
"Monte Carlo Study of Interstitial Diffusion in the Presence of Solute Atom Traps";
Talk: EUROMAT 2017, THESSALONIKI; 2017-09-17 - 2017-09-22.

Interstitial alloying elements play a major role in strengthening of polycrystalline structural materials. Due to their high diffusivity even at low temperatures, it is important to understand their interaction with other alloying elements as well as their influence on solubility and diffusion kinetics in a multi-component matrix. The present study investigates diffusion of atoms occupying the octahedral interstitial sites, such as for example hydrogen, nitrogen, oxygen or carbon, in a rigid fcc-lattice. The Monte Carlo method is employed to investigate the kinetics of interstitial atom jumps to neighboring sites using the Metropolis algorithm, considering its computational advantage in this specific case over the usually employed residence-time algorithm in the Kinetic Monte Carlo framework. Parameter studies demonstrate the effect of solutes acting as traps for interstitials with different trap depths and trap densities. The aim of the study is to gain a better understanding of the trapping effect itself and its consequences for diffusion and solubility of the interstitial elements. The results from the MC simulations are compared to a recent continuum model of 1-D diffusion with regard to the solubility of interstitials in a solute trapping environment.

Monte Carlo, trapping, interstitial diffusion