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通过分子动力学方法模拟了Cu-Al合金液相,然后模拟降温过程得到Cu-Al非晶合金.通过计算机编程建立了Cu-Al-M非晶基体、Cu-Al-M非晶表面及吸附O原子Cu-Al-M非晶表面原子结构模型.利用实空间连分数方法,研究了添加微量合金元素Zr,Nb,Ta,V,Y,Sc对Cu基大块非晶合金的腐蚀行为的影响机理.研究发现合金元素Zr,Nb,Ta,V,Sc不向清洁Cu基非晶表面偏聚,但除Y外向有氧吸附的表面偏聚,说明有氧吸附后Cu基非晶表面偏聚发生逆转.键级积分计算表明Zr,Nb,Ta,V,Y,Sc元素均增大与氧之间的结合力,易形成氧化膜,提高Cu基大块非晶的耐蚀性.稀土Y提高Cu基大块非晶的耐蚀性可能是由于它向合金与氧化膜界面偏聚并提高了合金与氧化膜的结合力.
The liquid phase of Cu-Al alloy was simulated by molecular dynamics method, and the Cu-Al amorphous alloy was obtained by simulating the cooling process. The Cu-Al-M amorphous matrix, Cu-Al-M amorphous surface and adsorption O atom Cu-Al-M amorphous surface atomic structure model. The corrosion behavior of Cu-based bulk amorphous alloys with addition of trace alloying elements Zr, Nb, Ta, V, Y, Sc It is found that the alloying elements Zr, Nb, Ta, V, Sc do not segregate toward the clean Cu-based amorphous surface, but the surface of the Cu- Poly bond reversal.Key-level integral calculation shows that Zr, Nb, Ta, V, Y, Sc elements increase the binding force with oxygen, easy to form oxide film, improve the corrosion resistance of Cu-based bulk amorphous. Y improves the corrosion resistance of Cu-based bulk amorphous glass probably because it segregates the interface between the alloy and the oxide film and improves the adhesion between the alloy and the oxide film.