Diffusion behavior of Cr diluted in bcc Fe: Classical and Quantum simulation methods

V .P. RAMUNNI; A.M.F. RIVAS

MATERIALS CHEMISTRY AND PHYSICS

ELSEVIER SCIENCE SA

Lugar: Amsterdam; Año: 2015 vol. 162 p. 659 - 670

0254-0584

We characterize the solute mobility behavior driven by vacancy mechanism in bcc/fcc diluted alloys using both, a classical molecular static techniques (CMST) and in the case of bcc structures quantum Density function techniques (DFT). In the same line of ideas as the multi-frequency model, we calculate the tracer self and solute diffusion coefficients. Specifically, we perform our calculations for the Fe-Cr diluted alloy. We show that, in accordance with Bohr correspondence principle, as the size of the atomic cell (total number of atoms) is increased, quantum results with DFT recover the classical ones obtained with CMST. This last ones (CMST calculations) are in perfect agreement with available experimental data for both solute and solvent diffusion coefficients. Our results also show that, under thermal conditions, the diffusion process is mainly driven by vacancies.