屈华,齐健学,刘伟东,徐巧至.Al-Cu-Mg-Ag合金Ω/Mg-Ag/α界面价电子结构分析[J].稀有金属材料与工程,2020,49(10):3419~3424.[Qu Hua,Qi Jianxue,Liu Weidong,Xu Qiaozhi.Valence electron structure analysis of the interface between W/Mg-Ag/a in Al-Cu-Mg-Ag alloy[J].Rare Metal Materials and Engineering,2020,49(10):3419~3424.]
Al-Cu-Mg-Ag合金Ω/Mg-Ag/α界面价电子结构分析
投稿时间:2020-03-15  修订日期:2020-04-03
中文关键词:  Al-Cu-Mg-Ag合金  W相  界面  价电子结构  界面性能
基金项目:辽宁省科技厅辽宁省科学技术计划项目(SY2016008)
中文摘要:
      基于EET理论,研究了W相与基体α之间界面的原子结构,计算了a、Mg-Ag偏聚区、W相空间价电子结构和W/Mg-Ag/a界面、W//a界面的价电子结构,分析了W/Mg-Ag/a界面价电子结构与界面性能的关系。研究表明:Ω/Mg-Ag/α界面外层Mg-Ag/α面电子密度差为16.54%,内层Ω/Mg-Ag面电子密度差为50.73%,外层的连续性好于内层;Mg-Ag层使W相与基体α间的界面电子密度差减小1.13%,使(111)α面上的最强共价键键合力增大14.52%、(111)α面的共价电子密度增大146.87%、(001)Ω面最强共价键键合力增大45.85%、(001)Ω面的共价电子密度增大了45.30%。Mg-Ag层增大了W相对位错滑移的阻力,减小界面两侧相平面的电子密度差,增加了界面连续性,减小了界面应力,增大了界面结合力,增大了界面稳定性,提高了合金的强韧性。
Valence electron structure analysis of the interface between W/Mg-Ag/a in Al-Cu-Mg-Ag alloy
英文关键词:Al-Cu-Mg-Ag alloy  W phase  interface  valence electron structure(VES)  interface properties
英文摘要:
      Based on the empirical electron theory of solids and molecules, the VESs of the matrix a, Mg-Ag segregation area, W phase and the interfaces of W/Mg-Ag/a, W//a were calculated after studying the interface atom structure between the matrix a and W phase, then the relationship between the interface VESs W/Mg-Ag/a and the interface properties was analyzed in Al-Cu-Mg-Ag alloy in this paper. The results show that the continuity of the outer of W/Mg-Ag/a is better than that of the inner because that the electron density difference of Mg-Ag/a is 16.54% and that of W/Mg-Ag is 50.73%. The Mg-Ag layer makes the interface electron density difference of W/a decrease by 1.13%, while it makes the strongest covalence band force and the covalence electron density in (111)a increase by 14.52% and 146.87% respectively, it also makes the strongest covalence band force and the covalence electron density in (111)W increase by 45.85% and 45.30% respectively. The existence of Mg-Ag layer enhances the alloy strength and toughness owing to it increasing the obstruction of W phase to the dislocation, the interface continuity, the interface binding force and stability while it decreasing the interface electron density differences and the interface stress.
作者单位E-mail
屈华 辽宁工业大学材料科学与工程学院 liutongzi@sina.com 
齐健学 辽宁工业大学材料科学与工程学院  
刘伟东 辽宁工业大学材料科学与工程学院  
徐巧至 辽宁工业大学材料科学与工程学院  
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