| Ti3(ZnxAl1-x)C2固溶体热学、电学和力学性质的理论研究 |
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| 引用本文： | 邓斐然,徐敏,苗峰,黄毅,冯世全,宋明泽,肖晨达,林园园,李慧敏.Ti3(ZnxAl1-x)C2固溶体热学、电学和力学性质的理论研究[J].人工晶体学报,2022,51(3):477-484. |
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| 作者姓名： | 邓斐然 徐敏 苗峰 黄毅 冯世全 宋明泽 肖晨达 林园园 李慧敏 |
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| 作者单位： | 1.西南民族大学电子信息工程国家民委重点实验室,成都 610041;2.郑州轻工业大学磁电信息功能材料重点实验室,郑州 450002 |
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| 基金项目： | 西南民族大学研究生创新型科研项目(Y74ZC5152G); 河南省青年骨干教师计划项目(2019GGJS137) |
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| 摘 要： | 采用第一性原理的密度泛函理论平面波赝势法, 通过投影缀加波(PAW)和广义梯度近似(GGA)系统地研究了Ti3(ZnxAl1-x)C2的结构、能量、声子性质、电子性质和弹性性质。对MAX相Ti3AlC2晶体中A位置的Al元素用Zn元素进行替换掺杂,构建出Ti3(ZnxAl1-x)C2(x=0,0.25,0.5,0.75,1)固溶体结构模型。计算分析表明:在所研究的掺杂浓度范围内Ti3(ZnxAl1-x)C2均是热力学、动力学和力学稳定的脆性材料;此外,Ti3(ZnxAl1-x)C2(x=0,0.25,0.5,0.75,1)均呈现金属性,在费米能级处的电子态密度主要贡献来自Ti-3d态,同时具有离子键、共价键和金属键的综合性质。随着Zn原子掺杂浓度的增加,在一定程度上其导电性和塑性均增强。
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| 关 键 词： | Ti3(ZnxAl1-x)C2 MAX相 低维晶态材料 第一性原理 电子性质 弹性性质 声子性质 |
| 收稿时间： | 2021-10-29 |
Theoretical Studies of the Thermal,Electronic and Mechanical Properties of Ti3(ZnxAl1-x)C2 Solid Solutions |
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| DENG Feiran,XU Min,MIAO Feng,HUANG Yi,FENG Shiquan,SONG Mingze,XIAO Chenda,LIN Yuanyuan,LI Huimin.Theoretical Studies of the Thermal,Electronic and Mechanical Properties of Ti3(ZnxAl1-x)C2 Solid Solutions[J].Journal of Synthetic Crystals,2022,51(3):477-484. |
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| Authors: | DENG Feiran XU Min MIAO Feng HUANG Yi FENG Shiquan SONG Mingze XIAO Chenda LIN Yuanyuan LI Huimin |
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| Affiliation: | 1. Key Laboratory of State Ethnic Affairs Commission for Electronic and Information Engineering, Southwest University for Nationalities, Chengdu 610041, China;2. Key Laboratory of Magnetoelectronic Information Functional Materials, Zhengzhou University of Light Industry, Zhengzhou 450002, China |
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| Abstract: | Using the first-principles density functional theory plane-wave pseudopotential method, the Ti3(ZnxAl1-x)C2 structure, energy, phonon properties, electronic properties and elastic properties were systematically studied by projector augmented wave (PAW) and generalized gradient approximation (GGA). The structure model of Ti3(ZnxAl1-x)C2(x=0, 0.25, 0.5, 0.75, 1) solid solutions were constructed by substituting Zn for Al element at A position in Ti3AlC2 crystal of MAX phase. The calculation analysis shows that Ti3(ZnxAl1-x)C2 solid solutions are a thermodynamic, dynamic and mechanically stable brittle material in the doping concentration range studied. In addition, Ti3(ZnxAl1-x)C2(x=0, 0.25, 0.5, 0.75, 1) solid solutions are metallic. The electronic density of states at Fermi level mainly contributes from the Ti-3d state, and possesses the comprehensive properties of ionic, covalent and metallic bonds. The conductivity and plasticity of Ti3(ZnxAl1-x)C2(x=0, 0.25, 0.5, 0.75, 1) solid solutions are enhanced to some extent with the increase of Zn doping concentration. |
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| Keywords: | Ti3(ZnxAl1-x)C2 MAX phase low dimensional crystalline material first-principle electronic property elastic property phonon property |
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