过渡金属氮化物与碳化物的结构稳定性  

Structural stability of transition metal nitrides and carbides

作　　者：邢万东 孟凡研[2] 于荣 XING Wan-dong;MENG Fan-yan;YU Rong(National Center for Electron Microscopy in Beijing,School of Materials Science and Engineering,Tsinghua University,Beijing 100084;Department of Physics,University of Science and Technology-Beijing,Beijing 100083,China)

机构地区：[1]清华大学材料学院北京电子显微镜中心,北京100084 [2]北京科技大学数理学院,北京100083

出　　处：《电子显微学报》2018年第5期513-523,共11页Journal of Chinese Electron Microscopy Society

基　　金：国家自然科学基金资助项目(Nos.51788104;51525102;51371102;51390475);国家重点基础研究发展计划(973计划)(No.2015CB654902)

摘　　要：高分辨电子显微学与第一性原理计算都在原子与电子层次讨论材料的微观结构及其稳定性,以及结构与性能关系。作者结合近年来在过渡金属碳氮化物方面的工作,讨论了晶体弹性、结构相变、金属-绝缘体转变、费米能级调控、以及点缺陷与组态熵对结构稳定性与晶体性能的影响,阐述了过渡金属化合物的稳定化规则。对理解材料的微观结构与材料设计有参考意义。For both high resolution transmission electron microscopy and first-principles calculations, the microstructure and structural stability of materials, and the structure-property relationships are studied at the atomic and electronic level. In this review, we discussed crystal elasticity, structural phase transition, metal-insulator transition, the tuning of Fermi level, point defect and configuration entropy in materials, and their effects on structural stability and crystal properties. Moreover, we expounded the stabilization rules of transition metal compounds.

关 键 词：过渡金属氮化物 晶体结构 电子结构 第一性原理计算 透射电子显微镜 

分 类 号：O614[理学—无机化学] O76[理学—化学]