摘要
针对Ti3GeC2的电子结构与力学性质,采用基于密度泛函理论的第一性原理方法,利用CASTEP软件对其进行了理论计算,得到了Ti3GeC2晶体的电子能带、态密度、弹性常数、晶格动力学性质以及相关的热力学参数,并对理论计算结果进行了分析.结果表明:Ti3GeC2晶体具有良好的金属性与可塑性,但质地较脆;随着温度的增加,熵、焓均增加而自由能减少;等容热容随着温度的增加而迅速增加,当温度高于700K,热容趋于稳定,所得结论与物理规律相符.
Aiming at the electronic structure and thermodynamic properties of Ti3GeC2, theoretical calculation was performed with the first-principle based on density function theory and the CASTEP software. The related elasticity coefficients, electronic energy band, density of states, phono spectrum, phonon state density and related thermodynamic parameters of Ti3GeC2 were obtained, and the theoretical analysis was performed for the calculated results. The results show that the Ti3GeC2 has obvious electrical conductivity and good plasticity. With increasing the temperature, both entropy and enthalpy increase, while the free energy reduces. The heat capacity significantly increases with increasing the temperature, while the heat capacity is almost unchanged when the temperature reaches 700 K.The obtained conclusions are consistent with the laws of physics.
作者
张钰莹
董兰静
王雪
朱春城
Zhang Yuying;Dong Lanjing;Wang Xue;Zhu Chuncheng(Harbin Normal University)
出处
《哈尔滨师范大学自然科学学报》
CAS
2020年第4期45-50,共6页
Natural Science Journal of Harbin Normal University
基金
哈尔滨市科技局应用开发项目(2017RAXXJ006)
黑龙江省自然科学基金重点项目(ZD2017011)。
