Al掺杂Mg/Mg2Sn合金界面的第一性原理计算

doi:10.11900/0412.1961.2022.00454

金属学报

2023, Vol. 59

Issue (6): 812-820 DOI: 10.11900/0412.1961.2022.00454

研究论文

本期目录 | 过刊浏览

Al掺杂Mg/Mg₂Sn合金界面的第一性原理计算

王福容¹, 张永梅¹, 柏国宁², 郭庆伟², 赵宇宏²^,³(

)

¹中北大学半导体与物理学院太原 030051
²中北大学材料科学与工程学院太原 030051
³北京科技大学北京材料基因工程高精尖创新中心北京 100083

First Principles Calculation of Al-Doped Mg/Mg₂Sn Alloy Interface

WANG Furong¹, ZHANG Yongmei¹, BAI Guoning², GUO Qingwei², ZHAO Yuhong²^,³(

)

¹School of Semiconductors and Physics, North University of China, Taiyuan 030051, China
²School of Materials Science and Engineering, North University of China, Taiyuan 030051, China
³Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China

引用本文:

王福容, 张永梅, 柏国宁, 郭庆伟, 赵宇宏. Al掺杂Mg/Mg₂Sn合金界面的第一性原理计算[J]. 金属学报, 2023, 59(6): 812-820.
Furong WANG, Yongmei ZHANG, Guoning BAI, Qingwei GUO, Yuhong ZHAO. First Principles Calculation of Al-Doped Mg/Mg₂Sn Alloy Interface[J]. Acta Metall Sin, 2023, 59(6): 812-820.

全文: PDF(2070 KB) HTML

摘要:

为研究Mg-Sn合金中Al掺杂Mg基体与Mg₂Sn相不同取向以及Al元素在界面处的分布位置，基于密度泛函理论计算了Al元素掺杂Mg/Mg₂Sn不同指数面的界面黏附功、界面能以及界面掺杂能来寻找较稳定的掺杂位置。采用态密度和晶体轨道重叠布居分析了Al元素掺杂对Mg(0001)/Mg₂Sn(022)界面电子特性的影响。结果表明，界面处添加Al元素后只有部分掺杂位置有益于加强Mg/Mg₂Sn界面的稳定性。添加Al元素后，Mg(0001)/Mg₂Sn(001)界面处Sn端黏附功均高于Mg端，而Mg(0001)/Mg₂Sn(111)界面正好相反。Al掺杂后的Mg(0001)/Mg₂Sn(022)界面能降低了0.07 eV/nm。添加Al元素后，Mg(0001)/Mg₂Sn(022)界面位置Ⅳ比较容易掺杂，该位置处的电子结构分析表明掺杂Al元素后Al的s轨道和Sn的p轨道存在明显交互作用，在界面处Al—Sn键占主导地位。

关键词 ： Mg/Mg₂Sn, Al, 界面, 第一性原理, 掺杂

Abstract：

Mg-Sn alloy is a high temperature-creep resistant magnesium alloy that has potential applications in lightweight automobiles. The addition of Sn to Mg can reduce the overall cost of the alloy as Sn is cheaper than rare earth elements. Sn and Mg form Mg₂Sn phase on the grain boundary, and this Mg₂Sn phase has an excellent precipitation hardening effect. However, coarsened Mg₂Sn phase can reduce the age hardening effect of the alloy. Previous experimental studies have showed that the addition of Al element can considerably improve the age hardening effect of Mg-Sn alloy as it segregated at the interface between the Mg matrix and Mg₂Sn phase. However, there is a lack of research on the different orientations of Al-doped Mg matrix and Mg₂Sn phase and the distribution position of Al element at the interface. Therefore, in this study, the interface adhesion energy, interface energy, and interface doping energy of Al-doped Mg/Mg₂Sn with different index surfaces were calculated based on density functional theory to determine more stable doping positions. The effects of Al doping on the electronic structure of Mg(0001)/Mg₂Sn(022) interface were analyzed using the density of states and crystal orbital Hamilton population. The results demonstrate that only a part of the Al-doping positions is beneficial in strengthening the stability of Mg/Mg₂Sn interface. After the addition of Al, the adhesion energy of Sn termination at Mg(0001)/Mg₂Sn(001) interface is higher than that of Mg termination, but the adhesion energy of Sn termination at Mg(0001)/Mg₂Sn(111) interface is lower than that of Mg termination. In addition, the interface energy of Mg(0001)/Mg₂Sn(022) interface doped with Al decreased by 0.07 eV/nm compared to that of Mg(0001)/Mg₂Sn(022) interface. The addition of Al element to Mg(0001)/Mg₂Sn(022) facilitates the doping of a special position, which shows an obvious interaction between the s orbital of Al and the p orbital of Sn after Al doping. Moreover, the Al—Sn bonding is found to be dominant at the interface.

Key words： Mg/Mg₂Sn Al interface first principle doping

收稿日期: 2022-09-15

ZTFLH:

TG146.2

基金资助:国家自然科学基金项目(52074246);国家自然科学基金项目(22008224);国家自然科学基金项目(52275390);国家自然科学基金项目(52205429);国家自然科学基金项目(52201146);国防基础科研项目(JCKY20204-08B002);国防基础科研项目(WDZC2022-12);山西省重点研发计划项目(202102050-201011);中央引导地方计划项目(YDZJSX-2022A025);中央引导地方计划项目(YDZJSX2021A027)

通讯作者: 赵宇宏，zhaoyuhong@nuc.edu.cn，主要从事合金多尺度设计及液态成型工艺优化研究

Corresponding author: ZHAO Yuhong, professor, Tel:15035172958, E-mail: zhaoyuhong@nuc.edu.cn

作者简介: 王福容，女，1998年生，硕士生

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表1 Mg/Mg2Sn界面间距以及界面能和晶格错配度

图1 Al元素掺杂不同界面取向的不同位置的Mg/Mg2Sn界面模型示意图

图2 Mg/Mg2Sn界面不同位置掺杂Al元素的黏附功(a) Mg(0001)/Mg2Sn(001) interface(b) Mg(0001)/Mg2Sn(022) interface(c) Mg(0001)/Mg2Sn(111) interface

表2 Al掺杂Mg(0001)/Mg2Sn(022)界面的界面间距、界面能和掺杂能

图3 Mg(0001)/Mg2Sn(022)界面位置Ⅳ掺杂Al元素前后的界面能

图4 Mg(0001)/Mg2Sn(022)界面位置IV掺杂Al元素前后的分波态密度(PDOS)曲线

图5 Mg(0001)/Mg2Sn(022)界面位置IV掺杂Al元素前后的差分电荷密度图的侧视图和俯视图

图6 hcp结构Mg和fcc结构Mg2Sn，Mg(0001)/Mg2Sn(022)界面处的Mg—Mg和Mg—Sn原子，以及掺杂Al后的Mg(0001)/Mg2Sn(022)界面处的Mg—Al和Al—Sn原子的投影晶体轨道Hamilton布居(pCOHP)曲线

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