|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Magnesium Technology 2016
||First-principles Study of Diffusion Coefficients of Alloy Elements in Dilute Mg Alloys
||Bi-Cheng Zhou, ShunLi Shang, Yi Wang, Zi-Kui Liu
|On-Site Speaker (Planned)
The equilibrium thermodynamic properties of Mg alloys are reasonably well understood, but the kinetics of these alloys is explored to a far lesser extent, especially diffusion coefficients of alloying elements in Mg. In the present work, first-principles calculations based on the Density Functional Theory were used to calculate the dilute tracer diffusion coefficients in Mg for 61 elements, including rare earths, as a function of temperature using an 8-frequency model. An improved generalized gradient approximation of PBEsol was used in the present work, which is able to well describe both vacancy formation energies and vibrational properties. Systematic trends of solute-vacancy binding energies, activation energies, and correlation effects of various solutes were analyzed. Remarkable agreements of the calculated results compared with available experimental data were obtained. A diffusion kinetic database for multicomponent Mg alloys is established within the CALPHAD framework using the calculated data and experimental data from the literature.
||Planned: A combination print-CD volume