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不同元素摻雜對氯離子在TiO_2膜擴散的影響研究
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1:昆明冶金研究院有限公司2:昆明理工大學3:共伴生有色金屬資源加壓濕法冶金技術國家重點實驗室

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云南省重大科技專項(2018ZE013,2018ZE002)


Influence of Different Elements Doping on the Diffusion of Chloride Ion in TiO_2 Film
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    摘要:

    通過過渡態(tài)計算軟件CINEB模擬了不同元素摻雜到金紅石型TiO_2膜后,氯離子在TiO_2膜的擴散路徑和對擴散勢壘的影響。結果表明,TiO_2膜中擴散路徑A具有更大的孔洞,鈦和氯離子吸附性較弱,使氯離子擴散勢壘較小,因此氯離子在路徑A中更容易擴散。Al元素摻雜后鋁原子失去電子轉移到鄰近的氧,氯離子和氧離子間存在較強的排斥作用,導致晶體結構畸變,有效阻礙氯離子擴散,提高耐腐蝕性能。Mo元素摻雜后,Mo的3d軌道與Cl的2p軌道有較強的雜化作用,Mo和Cl之間有較強吸附作用,使得氯離子很難脫離,因此提高材料的耐蝕性。Al、Zr、Mo、Nb的擴散勢壘較高,對提高鈦合金的耐腐蝕性能有顯著作用。通過實驗驗證了Ti-5.5Al-3.0Zr-2.0Sn-0.8Mo-1.5Nb合金的自腐蝕電流最小,耐腐蝕性能最好,與計算結果一致。

    Abstract:

    The transition state calculation software CINEB was used to simulate the diffusion path and diffusion barrier of chlorine ion, after doping with different elements in rutile type TiO_2 film. The results show that the diffusion path A has larger holes and the adsorption of titanium and chlorine ions is weak, which makes the diffusion barrier of chlorine ions smaller, leading to the diffusion of chloride ion easier in path A. After Al element doping, aluminum atoms lose electrons and transfer to adjacent oxygen. Strong repulsion exists between chlorine ion and oxygen ion, result in the distortion of crystal structure and the slowly diffusion of chloride ion to improve corrosion resistance. After Mo doping, the 3 d orbital of Mo has a strong hybridization effect with the 2 P orbital of Cl, and there is a strong adsorption effect between Mo and Cl, making it difficult for chlorine ion to get out, so the corrosion resistance of material improved. The diffusion barrier of Al, Zr, Mo and Nb are high, which has a significant effect on the corrosion of titanium alloy. It is verified by experiments that Ti-5.5 Al-3.0 Zr-2.0 Sn-0.8 Mo-1.5 Nb has the minimum corrosion current and the best corrosion resistance, which is consistent with the calculated results.

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周嫻;岳有成;王勁松;包崇軍;張正富;.不同元素摻雜對氯離子在TiO_2膜擴散的影響研究[J].鈦工業(yè)進展,2020,37(6):17-22.

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  • 在線發(fā)布日期: 2021-01-12
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