First Principle Study on Hydrogen Diffusion in Degassing
The effects of chlorine on improving hydrogen diffusion have been studied by first principle calculations and we obtain the diffusivity of hydrogen in liquid aluminum which is in agreement with the experimental data. It can be concluded that the diffusion of hydrogen in aluminum melts can be enhanced in the presence of chlorine and mobility of aluminum is depressed by forming alumina layer which can impede the diffusion of hydrogen.
Y. Liu et al., "First Principle Study on Hydrogen Diffusion in Degassing", Key Engineering Materials, Vols. 474-476, pp. 1384-1387, 2011