title: Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles.
abstract: Diffusion coefficients of alloying elements in Mg are critical for the development of new Mg alloys for lightweight applications. Here we present the data set of the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg calculated from first-principles calculations based on density functional theory (DFT) by combining transition state theory and an 8-frequency model. Benchmark for the DFT calculations and systematic comparison with experimental diffusion data are also presented. The data set refers to "Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study" by Zhou et al. [1].
authors.affiliation: Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA.
authors.forename: Bi-Cheng
authors.initials: BC
authors.lastname: Zhou
authors.affiliation: Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA.
authors.forename: Shun-Li
authors.initials: SL
authors.lastname: Shang
authors.affiliation: Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA.
authors.forename: Yi
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA.
authors.forename: Zi-Kui
authors.initials: ZK
authors.lastname: Liu