从第一性原理计算及其化学和光学性质证明Mo_{2} TiAlC_{2}的稳定性
Evidence of the stability of Mo_{2}TiAlC_{2} from first principles calculations and its thermodynamical and optical properties
摘要：
通过第一性原理计算研究了Mo_{2} TiAlC_{2}的弹性、热力学和光学性质。结果表明，在0~100 GPa范围内，a轴比c轴刚性大.弹性常数计算预测了压力下Mo_{2} TiAlC_{2}的大稳定范围。详细讨论了几个重要的热力学性质，包括德拜温度、热膨胀系数、热容等，并从弹性量和电子性质两个方面研究了键合性质。研究了其电子性质，包括能带结构、态密度等，得到了Mo_{3} AlC_{2}不稳定性和Mo_{2} TiAlC_{2}稳定性的证据.
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
