Evidence of the stability of Mo_{2}TiAlC_{2} from first principles calculations and its thermodynamical and optical properties

TL;DR

This study uses first-principles calculations to analyze the elastic, thermodynamic, optical, and electronic properties of Mo₂TiAlC₂, demonstrating its stability under pressure and providing insights into its bonding and potential applications.

Contribution

It provides a comprehensive first-principles analysis of Mo₂TiAlC₂'s stability, thermodynamic, and electronic properties, highlighting its robustness and stability compared to Mo₃AlC₂.

Findings

Mo₂TiAlC₂ is stable under a wide pressure range

The a axis is stiffer than the c axis under pressure

Mo₂TiAlC₂ shows stable thermodynamic and electronic properties

Abstract

The elastic, thermodynamic, and optical properties of Mo_{2}TiAlC_{2} are investigated by first-principles calculations. Our results indicate that the a axis is stiffer than c axis within 0~100 GPa. Elastic constants calculations predict the large stability range of Mo_{2}TiAlC_{2} under pressure. Several important thermodynamic properties are discussed detailedly, including the Debye temperature, thermal expansion coefficient, and heat capacity etc. The bonding properties are studied from the elastic quantities and electronic properties. The electronic properties are investigated, including the energy band structure, density of states, and so on. The evidence of the instability of Mo_{3}AlC_{2} and stability of Mo_{2}TiAlC_{2} are successfully obtained.