Nusrat Jahan

DFT Insights intoo-MAX Phases, Mo2AAlC2 (A = Zr, Nb, Ta):Potential Candidates for ThermalBarrier Coating Applications

Abstract In this study, a detailed first-principles investigation based on density functional theory (DFT) was carried out to evaluate the structural stability and the electronic, mechanical, thermodynamic, and optical properties of the newly proposed o-MAX phases Mo2AAlC2 (A = Z...