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鋅/鋁二元體系中溶解現(xiàn)象的分子動力學(xué)模擬
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先進焊接與連接國家重點實驗室

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中圖分類號:

TG454

基金項目:

國家自然科學(xué)基金項目(面上項目,重點項目,重大項目)


Molecular dynamic simulations for dissolution of Zn-Al binary system
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Affiliation:

State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology

Fund Project:

The National Natural Science Foundation of China (General Program, Key Program, Major Research Plan)

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    摘要:

    鋅,鋁和鋅鋁合金之間的溶解作用常見于釬焊,熱浸鍍和涂覆過程,如在制備Galfan、Galvalume鍍層鋼的過程中。工件如要通過預(yù)制的涂層來在獲得良好的抗腐蝕性能,需使鍍層材料中的鋅和鋁之間良好的潤濕,本研究工作探究了在不同的Zn-Al二元合金體系中,影響鋅和鋁溶解程度的幾個關(guān)鍵因素。我們研究動力學(xué)影響因素融入分子動力學(xué)模擬當中。原子尺度下的溶解潤濕現(xiàn)象通過LAMMPS來模擬,在其中包含了Zn-5wt.%Al和Zn-6.8wt.%Al (Zn-15at.%Al)液態(tài)合金在Al(100),Al(110),Al(111)固體基板上潤濕的模型。通過改變溫度,提升Zn,Al之間的原子百分比,發(fā)現(xiàn)升高溫度,提高液相中的Al含量可以促進Zn-Al組元的溶解。同時,本工作也通過分析表征溶解參數(shù)的變化,研究了溫度,Al含量對溶解部分體積和擴散系數(shù)大小的影響。

    Abstract:

    Dissolution between Zinc, Aluminum and Zn-Al alloys are common in soldering, hot-dipping and coating, for example, when preparing galvalumed steel and Galfan-coated steel products. For manufacturers, they need to ensure that Zn wet Al well in order to endow the prepainted material with excellent corrosion resistance. This work aims at finding some key factors whichSdetermineSthe degree of dissolution in different Zn/Al binary systems. The consideration of investigating kinetic factors in dissolutive wetting process is brought into molecular dynamic (MD) simulation. Different atomic scale wetting process are performed with LAMMPS, simulation performances include Zn-5 wt.% Al, Zn-6.8 wt.% Al liquid models spreading on Al(100), Al(110), Al(111) solid substrates. By changing the temperature, elevating the percentage ratio of Zn, Al, it is found that Zn-Al binary dissolution can be pushed ahead by elevating temperature, or raising Al concentration in the liquid phase. Effects of temperature and atom percentages on dissolved volume and diffusion coefficient are also demonstrated by analyzing dissolutive parameters.

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楊堯,梁玉鑫,李紹榮,李邦盛,閆久春.鋅/鋁二元體系中溶解現(xiàn)象的分子動力學(xué)模擬[J].稀有金屬材料與工程,2020,49(8):2636~2643.[Yang Yao, Liang Yuxin, Li Shaorong, Li Bangsheng, Yan Jiuchun. Molecular dynamic simulations for dissolution of Zn-Al binary system[J]. Rare Metal Materials and Engineering,2020,49(8):2636~2643.]
DOI:10.12442/j. issn.1002-185X.20190440

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  • 收稿日期:2019-05-23
  • 最后修改日期:2019-06-25
  • 錄用日期:2019-07-02
  • 在線發(fā)布日期: 2020-09-27
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