二元Ti-N体系结构稳定性、力学性质及电子性质的第一性原理研究  

The structural stability,mechanical properties and electronic properties of binary Ti-N system:A first-principles study

作　　者：李思科 郭鹏浩 侯千禧 王智 彭军辉 LI Sike;GUO Penghao;HOU Qianxi;WANG Zhi;PENG Junhui(Department of Materials Engineering,Taiyuan Institute of Technology,Taiyuan Shanxi 030008)

机构地区：[1]太原工业学院材料工程系,山西太原030008

出　　处：《天津化工》2023年第S2期52-55,共4页Tianjin Chemical Industry

基　　金：太原工业学院大学生创新创业训练项目(编号:S202314101164)

摘　　要：本文采用第一性原理方法,对含氮空位的二元Ti-N体系的结构及性质进行研究。二元Ti-N体系中,TiN、Ti_(16)N_(15)、Ti_(16)N_(14)、Ti_(16)N_(9)、Ti_(16)N_(13)、Ti_(16)N_(8)等为热力学稳定结构,而Ti_(16)N_(12)、Ti_(16)N_(11)、Ti_(16)N_(10)为亚稳结构,且都满足力学稳定性。随着空位浓度的增大,二元Ti-N体系的体模量、剪切模量、杨氏模量和维氏硬度等减小,这是由于Ti-N体系结合键的强度随空位浓度的增大而减小。In this paper,the influence of nitrogen-vacancy on the structures and properties of binary Ti-N system were studied using the first-principles method.In the binary Ti-N system,TiN,Ti_(16)N_(15),Ti_(16)N_(14),Ti_(16)N_(9),Ti_(16)N_(13),Ti_(16)N_(8) are the thermodynamic stable structure,and Ti_(16)N_(12),Ti_(16)N_(11),Ti_(16)N_(10) are meta-stable,which are all mechanical stable.With the increases of vacancy concentration,the bulk modulus,shear modulus,elastic modulus and Vickers hardness of the binary Ti-N system decrease.This is because the strength of Ti-N bonds decreases with the increase of vacancy concentration.

关 键 词：二元Ti-N体系 氮空位 超胞结构 第一性原理方法 

分 类 号：O641[理学—物理化学] O733[理学—化学]