312 MAX Phases: Elastic Properties and Lithiation

P P Filippatos; M A Hadi; S-R G Christopoulos; A Kordatos; N Kelaidis; M E Fitzpatrick; M Vasilopoulou; A Chroneos

doi:10.3390/ma12244098

312 MAX Phases: Elastic Properties and Lithiation

Materials (Basel). 2019 Dec 8;12(24):4098. doi: 10.3390/ma12244098.

Authors

P P Filippatos^{1

2}, M A Hadi³, S-R G Christopoulos¹, A Kordatos¹, N Kelaidis¹, M E Fitzpatrick¹, M Vasilopoulou², A Chroneos^{1

4}

Affiliations

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.

Abstract

Interest in the M_n+1AX_n 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, Zr₃AlC_2, and Zr₃SiC₂ is particularly low, and thus, theoretically, these materials should be considered for battery applications.

Keywords: DFT; MAX phases; elastics; lithiation.