Sun Fengqiao, Zhang Xiaofeng, Li Long, Chen Qicheng, Kong Dehao, Yang Haifeng, Li Renwei
Jilin Institute of Chemical Technology, College of Aeronautical Engineering, Jilin 132022, China.
Public Education Department, Gongqing Institute of Science and Technology, Gongqing 332020, China.
Molecules. 2025 Apr 29;30(9):1990. doi: 10.3390/molecules30091990.
The metal-based/ceramic interface structure is a key research focus in science, and addressing the stability of the interface has significant scientific importance as well as economic value. In this project, the work of adhesion, heat of segregation, electronic structure, charge density, and density of states for doped-M (M = Ti, Mg, Cu, Zn, Si, Mn, or Al) Ni (111)/AlO (0001) interface structures are studied using first-principle calculation methods. The calculation results demonstrate that doping Ti and Mg can increase the bonding strength of the Ni-AlO interface by factors of 3.4 and 1.5, respectively. However, other dopants, such as Si, Mn, and Al, have a negative effect on the bonding of the Ni-AlO interface. As a result, the alloying elements may be beneficial to the bonding of the Ni-AlO interface, but they may also play an opposite role. Moreover, the Ti and Mg dopants segregate from the matrix and move to the middle position of the Ni-AlO interface during relaxation, while other dopants exhibit a slight segregation and solid solution in the matrix. Most remarkably, the segregation behavior of Ti and Mg induced electron transfer to the middle of the interface, thereby increasing the charge density of the Ni-AlO interface. For the optimal doped-Ti Ni-AlO interface, bonds of Ti-O and Ti-Ni are found, which indicates that the dopant Ti generates stable compounds in the interface region, acting as a stabilizer for the interface. Consequently, selecting Ti as an additive in the fabrication of metal-based ceramic Ni-AlO composites will contribute to prolonging the service lifetime of the composite.
金属基/陶瓷界面结构是科学研究的一个关键重点，解决界面稳定性具有重大的科学意义和经济价值。在本项目中，采用第一性原理计算方法研究了掺杂M（M = Ti、Mg、Cu、Zn、Si、Mn或Al）的Ni(111)/AlO(0001)界面结构的粘附功、偏析热、电子结构、电荷密度和态密度。计算结果表明，掺杂Ti和Mg可分别使Ni-AlO界面的结合强度提高3.4倍和1.5倍。然而，其他掺杂剂，如Si、Mn和Al，对Ni-AlO界面的结合有负面影响。因此，合金元素可能有利于Ni-AlO界面的结合，但也可能起到相反的作用。此外，Ti和Mg掺杂剂在弛豫过程中从基体中偏析并迁移到Ni-AlO界面的中间位置，而其他掺杂剂在基体中表现出轻微的偏析和固溶。最显著的是，Ti和Mg的偏析行为导致电子转移到界面中间，从而增加了Ni-AlO界面的电荷密度。对于最佳掺杂Ti的Ni-AlO界面，发现了Ti-O和Ti-Ni键，这表明掺杂剂Ti在界面区域生成稳定的化合物，作为界面的稳定剂。因此，在金属基陶瓷Ni-AlO复合材料的制备中选择Ti作为添加剂将有助于延长复合材料的使用寿命。
