摘要
基于密度泛函理论和Birch-Murnaghan状态方程系统分析研究了CaMnO_3晶体材料的弹性常数、体弹模量、剪切模量和力学性质。结果表明,CaMnO_3晶体材料具有较大的C11和C22,其还具有较大的体弹模量和剪切横量,具有一定的弹性各向异性。其杨氏模量高达219. 62 GPa,较不易发生弹性形变。CaMnO_3晶体材料具有较小的泊松比和体剪模量比,表明其极强的脆性,其硬度也达到28. 255 GPa。CaMnO_3晶体材料内部电子局域化较强,价带电子具有较大的有效质量,Mn与O之间的弱共价性结合可能是其高硬度和高剪切模量的原因。
The elastic constants, bulk modulus, shear modulus and mechanical properties of the CaMnO 3 crystalline material have been systematically researched on the basis of density functional theory together with the Birch-Murnaghan equation. The results show that the titled material has large C 11 and C 22 ,it has large bulk modulus and shear modulus, the elastic property is also moderately anisotropic. The CaMnO 3 crystalline material has large Young's modulus of 219.62 GPa, it is hard for subjection of deformation. The very small Poisson ratio and B/G value indicates the strong brittleness, the hardness of 28.255 GPa is also obtained. The electrons of CaMnO 3 crystalline material have strong localization trend, the valance bands are heavy. The covalent combination between Mn and O is presumably responsible for the high hardness and shear modulus.
作者
张飞鹏
张光磊
秦国强
杜玲枝
张静文
施加利
杨新宇
张久兴
ZHANG Fei-peng;ZHANG Guang-lei;QIN Guo-qiang;DU Ling-zhi;ZHANG Jing-wen;SHI Jia-li;YANG Xin-yu;ZHANG Jiu-xing(Henan Provincial Engineering Laboratory of Building-Photovoltaics, Institute of Sciences, Henan University of Urban Construction,Pingdingshan 467036, China;School of Materials Sciences and Engineering, Shijiazhuang Tiedao University, Shijiazhuang 050043, China;Anhui Provincial Key Laboratory of Advanced Functional Materials and Devices, College of Materials Science and Engineering,Hefei University of Technology, Hefei 230009, China;National Key Laboratory of Advanced Functional Materials,College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China)
出处
《人工晶体学报》
EI
CAS
北大核心
2019年第2期213-218,共6页
Journal of Synthetic Crystals
基金
国家自然科学基金(51572066)
河南省科技计划项目(132300410071)
河南省自然科学基金(162300410007)
