Data on the comprehensive first-principles diffusion study of the aluminum-magnesium system

M S Hooshmand; W Zhong; J C Zhao; W Windl; M Ghazisaeidi

doi:10.1016/j.dib.2020.105381

Data on the comprehensive first-principles diffusion study of the aluminum-magnesium system

Data Brief. 2020 Mar 5:30:105381. doi: 10.1016/j.dib.2020.105381. eCollection 2020 Jun.

Authors

M S Hooshmand¹, W Zhong¹, J C Zhao¹, W Windl¹, M Ghazisaeidi¹

Affiliation

¹ Department of Materials Science and Engineering, Ohio State University, Columbus, OH 43210, USA.

Abstract

First-principles calculation of diffusion coefficients between Mg and Al is investigated comprehensively using density functional theory (DFT). The effect of different uncertainty sources arising from first principles calculations has been investigated systematically. These sources include the diffusion model, energetic, entropic and attempt frequency calculations. Variation in self and impurity diffusion coefficients of Mg and Al in stable phases are quantified using different DFT settings and compared with the experiments. Using the optimal DFT settings, diffusion coefficients in metastable phases of Al and Mg are predicted. The dataset refers to "An integrated experimental and computational study of diffusion and atomic mobility of the aluminum-magnesium system" [1].

Keywords: Aluminum alloys; Density functional theory (DFT); Diffusion coefficients; Magnesium alloys; Uncertainty analysis.