赵蒙,周晖,何延春,张凯锋,贵宾华,汪科良,蒋钊.晶面取向对TiN涂层导电性能的影响研究[J].表面技术,2024,53(24):197-205.
ZHAO Meng,ZHOU Hui,HE Yanchun,ZHANG Kaifeng,GUI Binhua,WANG Keliang,JIANG Zhao.Effect of Crystallographic Orientation on Conductivity of TiN Coatings[J].Surface Technology,2024,53(24):197-205 |
| 晶面取向对TiN涂层导电性能的影响研究 |
| Effect of Crystallographic Orientation on Conductivity of TiN Coatings |
| 投稿时间：2023-12-22 修订日期：2024-04-01 |
| DOI：10.16490/j.cnki.issn.1001-3660.2024.24.018 |
| 中文关键词: 质子交换膜燃料电池 双极板 TiN涂层 HiPIMS 晶面取向 导电性能 |
| 英文关键词:proton exchange membrane fuel cells bipolar plates TiN coating HiPIMS crystallographic orientation conductivity |
| 基金项目:甘肃省青年科技基金资助项目(22JR5RA786);甘肃省自然科学基金资助项目(23JRRA1353) |
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| Author | Institution |
| ZHAO Meng | Science and Technology on Vacuum Technology and Physical Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China |
| ZHOU Hui | Science and Technology on Vacuum Technology and Physical Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China |
| HE Yanchun | Science and Technology on Vacuum Technology and Physical Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China |
| ZHANG Kaifeng | Science and Technology on Vacuum Technology and Physical Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China |
| GUI Binhua | Science and Technology on Vacuum Technology and Physical Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China |
| WANG Keliang | Science and Technology on Vacuum Technology and Physical Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China |
| JIANG Zhao | Science and Technology on Vacuum Technology and Physical Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China |
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| 中文摘要: |
| 目的 TiN涂层的晶面择优生长取向对其性能有显著影响，当前TiN涂层晶面取向对其导电性能的影响机理尚未明确。因此，将模拟计算与实验研究相结合，开展晶面取向对涂层导电性能影响的研究。方法 采用第一性原理计算研究了晶面取向对TiN表面能、能带结构、态密度、电荷布居及自由电子相对浓度的影响。同时，利用HiPIMS技术实现了不同晶面取向TiN涂层的制备。结果 经过理论计算，TiN(200)晶面模型具有更高的自由电子相对浓度，主要是因为(200)晶面模型中，Ti—N键对电子的“束缚”更小。接触电阻测试证明，涂层中的(200)晶面生长取向越明显，涂层的ICR值越低。结论 经过理论计算与实验验证表明，TiN涂层中的(200)晶面生长取向有利于提升TiN涂层的导电性能，该取向越明显，涂层的ICR值越低。 |
| 英文摘要: |
| As the core component of the proton exchange membrane fuel cell, the service performance and manufacturing cost of metal bipolar plates have become key factors restricting the development of fuel cells. TiN coatings are widely used in the modification of metal bipolar plates in the proton exchange membrane fuel cell due to their good corrosion resistance and electrical conductivity. A large number of studies show that the crystal surface selective growth orientation of TiN coatings has a significant effect on the performance of the coatings. Among them, the effects of (111) and (200) two crystallographic orientations on the conductivity and corrosion-resistant properties of TiN coatings are particularly obvious. However, the current relationship between the crystallographic orientation of TiN coatings and their conductivity is still controversial, and the mechanism of the effect of the crystallographic orientation on the electrical conductivity of the coatings has not yet been clarified. Therefore, in order to further improve the conductivity of TiN coatings, it is necessary to use simulation methods to study the mechanism. Combining the relevant preparation technology, TiN coatings with different grain orientations were prepared. Simulation methods and experimental research were combined to study the effect of the optimal orientation of the TiN (111), (200) grain surface on the conductivity of the coating. Firstly, simulation calculations were carried out to construct models of TiN (111) and (200) grain surface selective orientation by using Material Studio software, and convergence tests were carried out on the phase energy, K-points and the number of layers of the models to obtain the most stable TiN (111) and (200) surface models. First-principle calculations were used to investigate the effect of crystal plane orientation on the surface energy, energy band structure, crystal structure, electronic structure of the TiN (111) and (200) models. After that, 1#~4# TiN coatings were prepared by adjusting the substrate bias (−100~−250 V) during the deposition process using the HiPIMS technique. XRD tests showed that by adjusting the deposition bias, the controlled preparation of TiN coatings with different crystallite orientations could be realized. The ICR values of TiN coatings with different crystallographic orientations were obtained by contact resistance test to compare the electrical conductivity of each coating. After theoretical calculations, the TiN (200) facet model has a higher relative concentration of free electrons, mainly because the Ti—N bond in the (200) facet model has less "binding" for electrons. The contact resistance test proves that the more obvious (200) facet growth orientation in the coating, the lower the ICR value of the coating. After theoretical calculation and experimental verification, this orientation is favorable to improve the conductivity of the material. The contact resistance test shows that the (200) crystal surface growth orientation in the coating is favorable to enhance the electrical conductivity of the material, and the more obvious the orientation is, the lower the ICR value of the coating is. The theoretical calculations coincide with the experimental tests. |
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