A comparative DFT exploration on M- and A-site double transition metal MAX phase, Ti3ZnC2
M.A. Hadi,
Istiak Ahmed,
M.A. Ali,
M.M. Hossain,
M.T. Nasir,
M.L. Ali,
S.H. Naqib,
A.K.M.A. Islam
Affiliations
M.A. Hadi
Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh; Department of Physics, Nazipur Govt. College, Patnitala, 6540, Naogaon, Bangladesh; Corresponding author. Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh.
Istiak Ahmed
Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh
M.A. Ali
Department of Physics, Chittagong University of Engineering and Technology (CUET), Chittagong, 4349, Bangladesh
M.M. Hossain
Department of Physics, Chittagong University of Engineering and Technology (CUET), Chittagong, 4349, Bangladesh
M.T. Nasir
Department of Arts and Sciences, Bangladesh Army University of Science and Technology, Saidpur, Nilphamari, 5310, Bangladesh
M.L. Ali
Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh
S.H. Naqib
Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh
A.K.M.A. Islam
Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh; International Islamic University Chittagong, Kumira, Chittagong, 4318, Bangladesh
The combination of ceramic and metallic properties of the MAX phases makes them attractive for numerous technological applications. The very recent experimental synthesis of the Zn-based MAX phase Ti3ZnC2 is an important addition to the MAX phase family as it further expands the diversity of physical characteristics of this family. Here we have employed density functional theory (DFT) calculations to investigate the structural, electronic, mechanical, lattice dynamic and thermal properties of Ti3ZnC2 for comparison with existing Ti3AC2 phases. Additional transition metal Zn at A-site in newly synthesized Ti3ZnC2 reduces most of the elastic constants and moduli as well as the Debye temperature and thermal conductivity. All the Ti3AC2 phases have the potential to be etched into 2D MXenes with great possibility for Ti3ZnC2. Ti3ZnC2 is highly anisotropic in the Ti3AC2 MAX phase family.
