Ti3(ZnxAl1-x)C2固溶体热学、电学和力学性质的理论研究

人工晶体学报 ›› 2022, Vol. 51 ›› Issue (3): 477-484.

Ti₃(Zn_xAl_1-x)C₂固溶体热学、电学和力学性质的理论研究

邓斐然¹, 徐敏¹, 苗峰¹, 黄毅¹, 冯世全², 宋明泽¹, 肖晨达¹, 林园园¹, 李慧敏¹

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

收稿日期:2021-10-29 出版日期:2022-03-15 发布日期:2022-04-11
通讯作者: 徐敏,博士,高级实验师。E-mail:mxu@swun.edu.cn
作者简介:邓斐然(1997—),男,海南省人,硕士研究生。E-mail:17740963062@163.com
基金资助:
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)

Theoretical Studies of the Thermal, Electronic and Mechanical Properties of Ti₃(Zn_xAl_1-x)C₂ Solid Solutions

DENG Feiran¹, XU Min¹, MIAO Feng¹, HUANG Yi¹, FENG Shiquan², SONG Mingze¹, XIAO Chenda¹, LIN Yuanyuan¹, LI Huimin¹

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

Received:2021-10-29 Online:2022-03-15 Published:2022-04-11

摘要/Abstract

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(Zn_xAl_1-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(Zn_xAl_1-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(Zn_xAl_1-x)C₂均是热力学、动力学和力学稳定的脆性材料;此外,Ti₃(Zn_xAl_1-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。

关键词: Ti₃(Zn_xAl_1-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

Abstract: Using the first-principles density functional theory plane-wave pseudopotential method, the Ti₃(Zn_xAl_1-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(Zn_xAl_1-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(Zn_xAl_1-x)C₂ solid solutions are a thermodynamic, dynamic and mechanically stable brittle material in the doping concentration range studied. In addition, Ti₃(Zn_xAl_1-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(Zn_xAl_1-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.

Key words: Ti₃(Zn_xAl_1-x)C₂, MAX phase, low dimensional crystalline material, first-principle, electronic property, elastic property, phonon property

中图分类号:

O469

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(Zn_xAl_1-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.

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(Zn_xAl_1-x)C₂ Solid Solutions[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(3): 477-484.

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Ti₃(Zn_xAl_1-x)C₂固溶体热学、电学和力学性质的理论研究

Theoretical Studies of the Thermal, Electronic and Mechanical Properties of Ti₃(Zn_xAl_1-x)C₂ Solid Solutions

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