| 引用本文格式: Lin Yuan-Yuan,Miao Feng,Feng Shi-Quan,Huang Yi,Xu Min. First-principles study on solid solution system of (Ti1-xNbx)5AlC4(x=0.4, 0.75, 1) [J]. J. At. Mol. Phys., 2024, 41(2): 026003 (in Chinese) [林园园,苗峰,冯世全,黄毅,徐敏. (Ti1-xNbx)5AlC4(x=0.4, 0.75, 1)固溶体系的第一性原理研究 [J]. 原子与分子物理学报, 2024, 41(2): 026003] |
| |
| (Ti1-xNbx)5AlC4(x=0.4, 0.75, 1)固溶体系的第一性原理研究 |
| First-principles study on solid solution system of (Ti1-xNbx)5AlC4(x=0.4, 0.75, 1) |
| 摘要点击 202 全文点击 41 投稿时间：2022-07-15 修订日期：2022-08-02 |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| DOI编号
|
| 中文关键词
MAX相 电子特性 弹性性能 声子特性 第一原理计算 |
| 英文关键词
MAX phase electronic properties elastic properties phonon properties first-principles calculations |
| 基金项目
国家自然科学基金 |
|
|
| 中文摘要
|
| 采用第一性原理计算，通过投影缀加波(PAW)和广义梯度近似(GGA)研究三元层状化合物(MAX) Ti5AlC4中Nb多比例掺杂M位元素。 通过计算该固溶体系的声子谱、生成焓和弹性常数，讨论了(Ti1-xNbx)5AlC4固溶体系的稳定性，得到了三种稳定的结构：(Ti0.6Nb0.4)5AlC4、(Ti0.25Nb0.75)5AlC4和Nb5AlC4，即(Ti1-xNbx)5AlC4（x=0.4, 0.75, 1）固溶体系。 Bader电荷、局域电荷密度、态密度表明该固溶体系呈现出金属特性，且电导率随着掺杂比例的增大，电荷不断转移，电导率增强。通过计算不同掺杂比例的弹性模量以及维氏硬度，讨论了该固溶体系的力学性质。 |
| 英文摘要
|
| First-principles calculations were used to study the multi-proportion doping of Nb substituting for M in the ternary layered compound (MAX) Ti5AlC4 by Projector Augmented Wave (PAW) and Generalized Gradient Approximation (GGA). By calculating the phonon spectrum, formation enthalpy and elastic constant of the solid solution systems, the stabilities of the (Ti1-xNbx)5AlC4 solid solution systems were discussed, and three stable structures were obtained: (Ti0.6Nb0.4)5AlC4, (Ti0. 25Nb0.75)5AlC4 and Nb5AlC4, namely (Ti1-xNbx)5AlC4 (x=0.4, 0.75, 1) solid solution systems. Bader charge, electron localization function, and density of states indicate that the solid solution systems exhibit metallic properties, and with the increase of the doping ratio, the charge is continuously transferred and the conductivity is enhanced. The mechanical properties of the solid solution systems were discussed by calculating the elastic moduli and Vickers hardnesses of different doping ratios. |
|
|
|
|
|
