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

Area of Science:

• Materials Science
• Computational Materials Science
• Physical Chemistry

Background:

• Diffusion is crucial for understanding material properties and performance.
• Aluminum-magnesium alloys are widely used in various industries.
• Accurate prediction of diffusion coefficients is essential for alloy design.

Purpose of the Study:

• To comprehensively investigate diffusion coefficients between magnesium (Mg) and aluminum (Al) using first-principles calculations.
• To systematically analyze the impact of various uncertainty sources in first-principles calculations on diffusion coefficients.
• To predict diffusion coefficients in both stable and metastable phases of Al and Mg alloys.

Main Methods:

• Utilizing density functional theory (DFT) for first-principles calculations.
• Investigating different diffusion models, energetic, entropic, and attempt frequency calculations.
• Quantifying variations in self and impurity diffusion coefficients using diverse DFT settings.
• Comparing computational results with experimental data.

Main Results:

• DFT calculations provide a comprehensive understanding of Mg-Al diffusion coefficients.
• Systematic analysis identified key uncertainty sources affecting first-principles diffusion calculations.
• Quantified variations in diffusion coefficients for stable Mg and Al phases, showing good agreement with experiments.
• Predicted diffusion coefficients for metastable Al and Mg phases using optimized DFT settings.

Conclusions:

• First-principles DFT is a powerful tool for studying diffusion in Mg-Al systems.
• Understanding and quantifying computational uncertainties are critical for reliable predictions.
• The study provides valuable data for the development and optimization of Al-Mg alloys.