@article{16a87388bf0247a184b181e1c7458922,
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].",
author = "Zhou, {Bi Cheng} and Shang, {Shun Li} and Yi Wang and Liu, {Zi Kui}",
note = "Funding Information: The present work was funded by the National Science Foundation (NSF) through Grant no. DMR-1006557 . First-principles calculations were carried out partially on the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University , partially on the resources of NERSC supported by the Office of Science of the US Department of Energy under Contract no. DE-AC02-05CH11231 , and partially on the resources of XSEDE supported by NSF with Grant no. ACI-1053575 . Calculations were also carried out on the CyberSTAR cluster funded by NSF through Grant no. OCI-0821527 . B.C.Z would like to thank Dr. Huazhi Fang for his helpful discussion. Publisher Copyright: {\textcopyright} 2015 The Authors.",
year = "2015",
month = dec,
day = "1",
doi = "10.1016/j.dib.2015.10.024",
language = "English (US)",
volume = "5",
pages = "900--912",
journal = "Data in Brief",
issn = "2352-3409",
publisher = "Elsevier BV",
}