CaMnO_3晶体材料力学性能的研究  

Study on Mechanical Properties of CaMnO_3 Crystalline Material

作　　者：张飞鹏 张光磊 秦国强 杜玲枝 张静文[3] 施加利 杨新宇[3] 张久兴[3,4] 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)

机构地区：[1]河南城建学院数理学院建筑光伏一体化河南省工程实验室,平顶山467036 [2]石家庄铁道大学材料科学与工程学院,石家庄050043 [3]合肥工业大学材料科学与工程学院新型功能材料与器件安徽省重点实验室,合肥230009 [4]北京工业大学材料科学与工程学院新型功能材料教育部重点实验室,北京100124

出　　处：《人工晶体学报》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)

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.

关 键 词：CaMnO3 弹性性质 力学性能 

分 类 号：TN34[电子电信—物理电子学]