The Ag-Li system's experimental and ab initio thermodynamic dataset

Area of Science:

• Materials Science
• Computational Chemistry
• Solid State Physics

Background:

• Understanding binary alloy systems is fundamental for developing advanced materials.
• Accurate thermodynamic data and phase stability limits are essential for materials design, particularly for energy storage applications.
• The silver-lithium (Ag-Li) system requires detailed investigation for its potential use in various industrial applications.

Purpose of the Study:

• To perform first-principles calculations on the Ag-Li system.
• To optimize crystal structures and calculate thermodynamic properties.
• To provide accessible data for researchers and industries working with Ag-Li and related systems.

Main Methods:

• Utilized density functional theory (DFT) for crystal structure optimization.
• Relaxed atomic positions, volume, and shape to determine stable structures.
• Calculated thermodynamic properties including zero-point energy, vibrational internal energy, entropy, and heat capacity.
• Computed X-ray diffraction (XRD) patterns for comparison with experimental data.

Main Results:

• Optimized crystal structures for the Ag-Li binary phase diagram.
• Determined phase stability limits and thermodynamic properties at various temperatures.
• Calculated XRD patterns that show good agreement with experimental data.
• Generated a comprehensive dataset for the Ag-Li system.

Conclusions:

• The calculated data provides valuable insights into the Ag-Li system's thermodynamics and stability.
• This research offers essential data for designing and utilizing Ag-Li based materials, especially in energy storage.
• The study emphasizes the importance of thoroughly assessing binary systems before exploring higher-order alloys.