高压下ZrN_(2)晶体的结构、力学和电子性质的研究  

Study on structure,mechanical and electronic properties ofZrN_(2)crystal under high pressure

作　　者：戴伟 邵小倩 冯全超 陈艳 肖循 蒋再富[2] DAI Wei;SHAO Xiaoqian;FENG Quanchao;CHEN Yan;XIAO Xun;JIANG Zaifu(School of Physics and Optoelectronic Engineering,Yangtze University,Jingzhou 434023,Hubei;School of Mathematics and Physics,Jingchu University of Technology,Jingmen 448000,Hubei)

机构地区：[1]长江大学物理与光电工程学院,湖北荆州434023 [2]荆楚理工学院数理学院,湖北荆门448000

出　　处：《长江大学学报（自然科学版）》2023年第6期141-146,共6页Journal of Yangtze University(Natural Science Edition)

基　　金：湖北省教育厅基金项目“超材料完美吸收器的光学性能及其应用研究”(Q20221310)。

摘　　要：采用第一性原理计算和粒子群优化结构搜索相结合的方法,深入研究了ZrN_(2)化合物在0~100 GPa的结构演化、力学及电子性质,预测了两个新的具有C2/m和Pnma相的ZrN_(2)化合物,首次发现了ZrN_(2)化合物在17.6 GPa经历了C2/m→Pnma的压力诱导相变。计算得到的弹性常数和声子谱,表明C2/m-ZrN_(2)和Pnma-ZrN_(2)化合物都具有力学稳定性和动力学稳定性。电子能带结构的研究表明C2/m-ZrN_(2)具有金属性质,Pnma-ZrN_(2)是带隙为0.615 eV的半导体。本文预测的Pnma-ZrN_(2)在0 GPa时的维氏硬度约为12.91 GPa,是潜在的硬质材料。ZrN_(2)化合物在高压下的结构演化和性质的阐明,将为新型功能材料的合成和设计提供了参考。The structural evolution,mechanical and electronic properties of ZrN_(2)compounds at 0~100 GPa were studied in depth by using a combination of first principles calculations and the particle swarm optimization algorithm.Two new ZrN_(2)compounds with C2/m and Pnma phases were predicted,and for the first time,it has been found that ZrN_(2)compound underwent a pressure-induced phase transition of C2/m→Pnma at 17.6 GPa.The calculated elastic constants and phonon spectra show that C2/m-ZrN_(2)and Pnma-ZrN_(2)compounds are mechanically and dynamically stable.The calculation results of the electronic band structure show that C2/m-ZrN_(2)has metallic property,and Pnma-ZrN_(2)is a semiconductor with a band gap of 0.615 eV.The predicted Pnma-ZrN_(2)is a potentially hard material with a Vickers hardness of 12.91 GPa at 0 GPa.The elaboration of the structural evolution and properties of ZrN_(2)compounds under high pressure will provide a reference for the synthesis and design of novel functional materials in the future.

关 键 词：第一性原理计算 过渡金属氮化物 结构演化 力学性能 

分 类 号：O649[理学—物理化学]