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Published on: November 10, 2014
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.
Abstract:
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.
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