(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 systems of(Ti1-xNbx)5AIC4(x=0.4,0.75,1)

林园园 ¹苗峰 ¹冯世全 ¹黄毅 ¹徐敏¹

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作者信息

1. 西南民族大学国家民族事务委员会电子信息工程重点实验室,成都610041;郑州轻工业大学高压科技研究中心,郑州450002
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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)5 AlC4 固溶体系的稳定性,得到了三种稳定的结构:(Ti0.6Nb0.4)5 AlC4、(Ti0.25 Nb0.75)5 AlC4 和 Nb5 AlC4,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.

Abstract

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 Gradi-ent Approximation(GGA).By calculating the phonon spectrum,formation enthalpy and elastic constant of the solid solution systems,the stabilities of the(Ti1-xNbx)5 AlC4 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.

关键词

MAX相/电子特性/弹性性能/声子特性/第一原理计算

Key words

MAX phase/Electronic properties/Elastic properties/Phonon properties/First-principles calcu-lations

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基金项目

西南民族大学研究生创新型科研项目(CX2021SZ41)

河南省科研重点项目基金(222102230081)

出版年

2024

原子与分子物理学报

四川大学,四川省物理学会,中国物理学会原子与分子物理专业委员会

原子与分子物理学报

北大核心

影响因子：0.296

ISSN：1000-0364

参考文献量3

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