α面上的最強(qiáng)共價鍵鍵合力增大14.52%、(111)α面的共價電子密度增大146.87%、(001)Ω面最強(qiáng)共價鍵鍵合力增大45.85%、(001)Ω面的共價電子密度增大了45.30%。Mg-Ag層增大了W相對位錯滑移的阻力,減小界面兩側(cè)相平面的電子密度差,增加了界面連續(xù)性,減小了界面應(yīng)力,增大了界面結(jié)合力,增大了界面穩(wěn)定性,提高了合金的強(qiáng)韌性。"/>

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Al-Cu-Mg-Ag合金Ω/Mg-Ag/α界面價電子結(jié)構(gòu)分析
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遼寧工業(yè)大學(xué)材料科學(xué)與工程學(xué)院

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TG111.1

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遼寧省科技廳遼寧省科學(xué)技術(shù)計劃項(xiàng)目（SY2016008）


Valence electron structure analysis of the interface between W/Mg-Ag/a in Al-Cu-Mg-Ag alloy
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Department of Materials Science and Engineering,Liaoning University of Technology

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    摘要:

    基于EET理論,研究了W相與基體α之間界面的原子結(jié)構(gòu),計算了a、Mg-Ag偏聚區(qū)、W相空間價電子結(jié)構(gòu)和W/Mg-Ag/a界面、W//a界面的價電子結(jié)構(gòu),分析了W/Mg-Ag/a界面價電子結(jié)構(gòu)與界面性能的關(guān)系。研究表明：Ω/Mg-Ag/α界面外層Mg-Ag/α面電子密度差為16.54%,內(nèi)層Ω/Mg-Ag面電子密度差為50.73%,外層的連續(xù)性好于內(nèi)層；Mg-Ag層使W相與基體α間的界面電子密度差減小1.13%,使(111)α面上的最強(qiáng)共價鍵鍵合力增大14.52%、(111)α面的共價電子密度增大146.87%、(001)Ω面最強(qiáng)共價鍵鍵合力增大45.85%、(001)Ω面的共價電子密度增大了45.30%。Mg-Ag層增大了W相對位錯滑移的阻力,減小界面兩側(cè)相平面的電子密度差,增加了界面連續(xù)性,減小了界面應(yīng)力,增大了界面結(jié)合力,增大了界面穩(wěn)定性,提高了合金的強(qiáng)韌性。

    Abstract:

    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.

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屈華,齊健學(xué),劉偉東,徐巧至. Al-Cu-Mg-Ag合金Ω/Mg-Ag/α界面價電子結(jié)構(gòu)分析[J].稀有金屬材料與工程,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.]
DOI：10.12442/j. issn.1002-185X.20200167

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  • 收稿日期:2020-03-15
  • 最后修改日期:2020-04-03
  • 錄用日期:2020-04-17
  • 在線發(fā)布日期: 2020-11-04
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