摘要
利用第一性原理中的DFT理论,研究了Mg/Li界面的能量和电子结构,讨论了替位型掺杂的元素Zn、Al、Si、Ca在Mg/Li界面处的作用。结果表明,合金化元素Zn、Si、Al替换界面处Li原子后,均可提高Mg/Li界面的结合能力,使得界面更加稳定。同时,研究了Mg/Li界面体系的总能量、界面面积、电荷密度以及应力-应变曲线,表明了Zn、Si、Al可改善Mg/Li界面的结合能力,它们由强到弱为:Zn,Si,Al。另外还探讨了合金化元素的强化机理。
DFT of first principles was used to study the energy and e lectronic structure of Mg-Li alloys interface.The interfaces of Mg/Li substiture d by Zn,Al,Si and Ca were investigated.Result shows that when added to the interface,Zn,Si and Al atoms replace Li atom priorly,resulting in increased interface energy and more stable system.The calculation of i nterface area,work of adhesion,charge density and strain-stress relationship s how that the Mg/Li interface adhesion is enhanced by doping,leading to the intensification of Mg Li interface in a descending order of Zn,Si,and Al.The strengthening mechanism of Zn,Si,Al and Ca was discussed.
出处
《太原理工大学学报》
CAS
北大核心
2012年第3期251-253,259,共4页
Journal of Taiyuan University of Technology
基金
国家自然科学基金资助项目(50874079)
关键词
镁合金
第一性原理
电子结构
Mg alloy
first principle
electronic structure
