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312 MAX Phases: Elastic Properties and Lithiation.
P P Filippatos1,2, M A Hadi3, S-R G Christopoulos1
1Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK.
Materials (Basel, Switzerland)
|December 11, 2019
Summary
Researchers explored Mn+1AXn phases for battery applications. Certain MAX phases show low energy for lithium incorporation, suggesting their potential for future battery technologies.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Computational Materials Science
Background:
- Mn+1AXn phases are a unique class of ternary carbides and nitrides.
- These materials exhibit a combination of ceramic and metallic properties, leading to broad application potential.
- Their structural and electronic characteristics make them interesting for energy storage solutions.
Purpose of the Study:
- To investigate the elastic properties of 312 MAX phases.
- To evaluate the feasibility of lithium atom incorporation into these MAX phases.
- To identify potential MAX phase candidates for advanced battery applications.
Main Methods:
- Utilized density functional theory (DFT) calculations.
- Calculated elastic properties of selected 312 MAX phases.
- Simulated and quantified the energy required for lithium atom insertion.
Main Results:
- Elastic properties of the 312 MAX phases were successfully computed.
- A particularly low energy for incorporating a single lithium atom was found in Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2.
- These findings indicate favorable conditions for lithium-ion interaction within these specific MAX phases.
Conclusions:
- The calculated low incorporation energy suggests these MAX phases are promising for battery applications.
- Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 warrant further theoretical and experimental investigation for energy storage.
- This study theoretically supports the consideration of these MAX phases in the development of next-generation batteries.
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