高压下TiC力学与光学性能的理论研究  

Theoretical study on phase transition, mechanical, electricaland optical properties of TiC under high pressure

作　　者：李帅 王臣菊 孙斌[1] 顾建兵 郑高萌 张星花 王晗 张冰 LI Shuai;WANG Chenju;SUN Bin;GU Jianbing;ZHENG Gaomeng;ZHANG Xinghua;WANG Han;ZHANG Bing(School of Materials and Chemical Engineering,Zhongyuan University of Technology,Zhengzhou 450007,China)

机构地区：[1]中原工学院材料与化工学院,河南郑州450007

出　　处：《中原工学院学报》2023年第2期34-42,共9页Journal of Zhongyuan University of Technology

摘　　要：通过第一性原理计算的方法探究了TiC的NaCl相在0~571.6 GPa的压力范围内的力学与光学性能。研究了TiC的NaCl结构的静态和动态稳定性,得到TiC的相变压强为571.6 GPa,并且通过声子谱的计算可以看出TiC在相变压强范围内具有动态稳定性。各向异性分析可以看出压力作用会导致TiC的各向异性程度增加。系统地研究了TiC的光学特性,包括介电函数、吸收、反射、电导率以及损失光谱,希望为扩展TiC在红外辐射陶瓷和光敏传感器中的应用提供帮助。In this paper,the mechanical and optical properties of the NaCl structure of TiC in the pressure range from 0 to 571.6 GPa are explored by first-principles calculations.Firstly,the static and dynamic stability of NaCl structure of TiC are studied,and its maximum stable pressure is 571.6 GPa.The result of phonon spectrum shows that TiC has dynamic stability in the phase transition pressure range.The anisotropy analysis shows that the pressure action leads to an increase in the degree of anisotropy of TiC.Particularly,the optical properties of TiC including dielectric function,absorption,reflection,conductivity and loss function are investigated systematically,hoping to be helpful to extend the application of TiC in infrared optical ceramics and photosensitive sensor.

关 键 词：第一性原理 弹性各向异性 声子谱 光学性能 

分 类 号：O469[理学—凝聚态物理]