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312 MAX Phases: Elastic Properties and Lithiation

1
Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK
2
Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research “Demokritos”, AgiaParaskevi, 15341 Athens, Greece
3
Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh
4
Department of Materials, Imperial College London, London SW7 2BP, UK
*
Author to whom correspondence should be addressed.
Materials 2019, 12(24), 4098; https://doi.org/10.3390/ma12244098
Received: 25 October 2019 / Revised: 26 November 2019 / Accepted: 3 December 2019 / Published: 8 December 2019
Interest in the Mn+1AXn phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications. View Full-Text
Keywords: MAX phases; DFT; elastics; lithiation MAX phases; DFT; elastics; lithiation
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Filippatos, P.; Hadi, M.; Christopoulos, S.-R.; Kordatos, A.; Kelaidis, N.; Fitzpatrick, M.; Vasilopoulou, M.; Chroneos, A. 312 MAX Phases: Elastic Properties and Lithiation. Materials 2019, 12, 4098.

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