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屈华,徐巧至,刘伟东,齐健学.Al-Cu-Mg合金S相及S/a相界面价电子结构分析[J].稀有金属材料与工程(英文),2020,49(11):3816~3821.[Qu Hua,Xu Qiaozhi,Liu Weidong and Qi Jianxue.Valence electron structures analysis of S phase and the S/a interface in Al-Cu-Mg alloy[J].Rare Metal Materials and Engineering,2020,49(11):3816~3821.]
Valence electron structures analysis of S phase and the S/a interface in Al-Cu-Mg alloy
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Received:April 22, 2020  Revised:May 09, 2020
Key words: Al-Cu-Mg alloy  S phase  phase interface  valence electron structure  electron density difference
Foundation item:辽宁省科学技术计划项目资助(SY2016008)
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Qu Hua,Xu Qiaozhi,Liu Weidong and Qi Jianxue  
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      Based on the empirical electron theory of solids and molecules, the valence electron structures of S phase and the S/a interface were calculated, then the relationships between their VESs and precipitation strength and interface properties were analyzed in Al-Cu-Mg alloys in this paper. It is shown the covalent bond distribution of S phase is uniform and its main bond network is built by four stronger covalent bonds connected by Cu atoms. The nature of precipitation strength of S phase lies in its binding force of the strongest covalent bond is bigger 135.14% than that of the matrix a-Al and causes the stronger inhibition to the dislocation movement. The covalent electron density difference of (100)S//(100)a, (010)S// aand (001)S//(021)ais 0.003%, 3.564%and 5.811% respectively, while the covalent electron density of (100)S//(100)ais 10.3915 nm-2 and 10.3918 nm-2 , and that of (010)S// ais 0.0486 nm-2 and 0.0469 nm-2, and that of (001)S//(021)ais 0.0486 nm-2 and 0.0459 nm-2. Compared with (001)S//(021)a和(010)S// a, the binding force and covalent electron density of (100)S//(100)a is the biggest while its covalent electron density difference is the smallest, so that the interface continuity is the best and the interface stress is the smallest.