| CaMnO_3晶体材料力学性能的研究 |
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| 引用本文： | 张飞鹏,张光磊,秦国强,杜玲枝,张静文,施加利,杨新宇,张久兴.CaMnO_3晶体材料力学性能的研究[J].人工晶体学报,2019,48(2):213-218. |
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| 作者姓名： | 张飞鹏 张光磊 秦国强 杜玲枝 张静文 施加利 杨新宇 张久兴 |
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| 作者单位： | 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;石家庄铁道大学材料科学与工程学院,石家庄 050043;石家庄铁道大学材料科学与工程学院,石家庄,050043;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;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;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;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 |
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| 基金项目： | 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) |
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| 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。
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| 关 键 词： | CaMnO3 弹性性质 力学性能 |
Study on Mechanical Properties of CaMnO3 Crystalline Material |
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| ZHANG Fei-peng,ZHANG Guang-lei,QIN Guo-qiang,DU Ling-zhi,ZHANG Jing-wen,SHI Jia-li,YANG Xin-yu,ZHANG Jiu-xing.Study on Mechanical Properties of CaMnO3 Crystalline Material[J].Journal of Synthetic Crystals,2019,48(2):213-218. |
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| Authors: | ZHANG Fei-peng ZHANG Guang-lei QIN Guo-qiang DU Ling-zhi ZHANG Jing-wen SHI Jia-li YANG Xin-yu ZHANG Jiu-xing |
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| Affiliation: | (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) |
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| Abstract: | 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. |
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| Keywords: | CaMnO 3 elastic property mechanical property |
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