首页|Al掺杂Mg/Mg2Sn合金界面的第一性原理计算

Al掺杂Mg/Mg2Sn合金界面的第一性原理计算

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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.
First Principles Calculation of Al-Doped Mg/Mg2Sn Alloy Interface
Mg-Sn alloy is a high temperature-creep resistant magnesium alloy that has potential ap-plications 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 re-duce 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 in-terface between the Mg matrix and Mg2Sn phase.However,there is a lack of research on the different ori-entations of Al-doped Mg matrix and Mg2Sn phase and the distribution position of Al element at the inter-face.Therefore,in this study,the interface adhesion energy,interface energy,and interface doping en-ergy 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 strengthen-ing 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 ter-mination 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.

Mg/Mg2SnAlinterfacefirst principledoping

王福容、张永梅、柏国宁、郭庆伟、赵宇宏

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中北大学半导体与物理学院 太原 030051

中北大学材料科学与工程学院 太原 030051

北京科技大学北京材料基因工程高精尖创新中心 北京 100083

Mg/Mg2Sn Al 界面 第一性原理 掺杂

国家自然科学基金国家自然科学基金国家自然科学基金国家自然科学基金国家自然科学基金国防基础科研项目国防基础科研项目山西省重点研发计划项目中央引导地方计划项目中央引导地方计划项目

5207424622008224522753905220542952201146JCKY20204-08B002WDZC2022-12202102050201011YDZJSX-2022A025YDZJSX2021A027

2023

10.11900/0412.1961.2022.00454

金属学报
中国金属学会

金属学报

CSTPCDCSCD北大核心
影响因子：0.925
ISSN：0412-1961
年,卷(期)：2023.59(6)
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