[논문]First‐principles study of the TiN(111)/ZrN(111) interface

Wang, Song; Liu, Zan; Yang, Xianfeng; Fan, Xingwen; Chen, Bing; Zhang, Jingyi; Li, Da

doi:10.1002/sia.6371

First‐principles study of the TiN(111)/ZrN(111) interface

Surface and interface analysis : SIA, v.50 no.3, 2018년, pp.321 - 327

Wang, Song (College of Material Science and Engineering, Southwest Jiaotong University, Chengdu, 610031, China) , Liu, Zan (College of Material Science and Engineering, Southwest Jiaotong University, Chengdu, 610031, China) , Yang, Xianfeng (College of Material Science and Engineering, Southwest Jiaotong University, Chengdu, 610031, China) , Fan, Xingwen (College of Material Science and Engineering, Southwest Jiaotong University, Chengdu, 610031, China) , Chen, Bing (College of Material Science and Engineering, Southwest Jiaotong University, Chengdu, 610031, China) , Zhang, Jingyi (Science and Technology on Advanced Functional Composites Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing, 100076, China) , Li, Da (College of Material Science and Engineering, Southwest Jiaotong University, Chengdu, 610031, China

Abstract ▼ AI-Helper

The TiN(111)/ZrN(111) interface was studied by first‐principles method to provide the theoretical basis for developing the TiN/ZrN coatings. Twelve geometry structures of TiN(111)/ZrN(111) interfaces were established. The calculated interfacial work of adhesion reveals that the N‐terminated TiN/N‐terminated ZrN interface with TL site shows the strongest stability. For this TiN(111)/ZrN(111) interface, the results of the partial density of state indicate that the chemical bonding at the interface appeals both ionic and covalent characteristic, which is same as that in the bulk materials. The partial density of states for Zr, Ti, and N atoms at the interface are very similar with those in the bulk, which reveals that the electronic structure transition at the interface is smooth. The results of charge density and charge density difference demonstrate that the lost charge of Ti atom is larger than that of Zr atom, indicating that TiN is more ionic than ZrN. Calculations of the work of fracture indicate that the mechanical failure of the ZrN(111)/TiN(111) interface will take place at the interface. Besides that, the calculation result of the TiN(111)/ZrN(111) interface implies that the TiZrN2 phase might be formed at the interface because the contacting of the N―N bond is the most stable.

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참고문헌 (27)

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First‐principles study of the TiN(111)/ZrN(111) interface

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