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

Area of Science:

• Materials Science
• Computational Materials Science
• Physical Chemistry

Background:

• Diffusion coefficients of alloying elements in magnesium (Mg) are vital for developing new lightweight Mg alloys.
• Understanding these diffusion behaviors is key to tailoring alloy properties for specific applications.

Purpose of the Study:

• To present a comprehensive dataset of temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg.
• To validate the computational methodology through benchmarking and comparison with experimental data.

Main Methods:

• Utilized first-principles calculations based on density functional theory (DFT).
• Employed transition state theory combined with an 8-frequency model to calculate diffusion coefficients.
• Performed benchmark tests for DFT calculations and systematic comparisons with experimental diffusion data.

Main Results:

• Generated a dataset of temperature-dependent diffusion coefficients for 47 alloying elements in dilute Mg alloys.
• Validated the accuracy of the first-principles DFT approach against existing experimental diffusion data.
• Provided a reliable resource for predicting diffusion behavior in Mg alloys.

Conclusions:

• The first-principles DFT approach provides accurate diffusion coefficients for alloying elements in Mg.
• The comprehensive dataset serves as a valuable resource for the design and development of advanced Mg alloys.
• This work facilitates the advancement of lightweight materials for various industrial applications.