Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles

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].

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Work Title Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles
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Open Access
Creators
  1. Zhou, Bicheng
Keyword
  1. Diffusion
  2. First-principles calculations
  3. Mg alloys
  4. Kinetics
License Attribution 4.0 International (CC BY 4.0)
Work Type Article
Acknowledgments
  1. Wang, Yi
  2. Liu, Zi-Kui
  3. Shang, ShunLi
  4. Zhou, Bicheng
Publisher
  1. Elsevier
Language
  1. English
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Deposited July 13, 2016

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