标题：Works of separation for (0 0 0 1)ZnO|(1 1 1)ZrO2interfaces: A first-principle study
作者：Sun, Wenming ;Zhang, Liang ;Huang, Xingye ;Liu, Jing ;Wang, Hong ;Bu, Yuxiang
作者机构：[Sun, Wenming ;Huang, Xingye ;Liu, Jing ;Wang, Hong ] State Key Laboratory of Green Building Materials, China Building Materials Academy, Beijing; 100 更多
来源：Computational Materials Science
摘要：In-depth understanding of interfacial adhesive properties is required to access the long-term performance of substrate-film structures. The ZnO|ZrO2(or ZnO|YSZ) interfaces are of widely interests in experiments, however, the study on their adhesive strength is rare. Works of separation for (0 0 0 1)ZnO|(1 1 1)ZrO2interfaces have been investigated by using density functional calculations. Four coherent interface configurations were calculated to clarify the influence of atom termination and stacking sequence on the interfacial strength. The coherent interface model indicates that the small values for the work of separation are attributed to the large lattice mismatch between two slabs. Among the four configurations, interface model with ZrZrO2-OZrO2&mellip;OZnOB-ZnZnOβstacking sequence has the largest work of separation, followed by the model with ZrZrO2-OZrO2&mellip;ZnZnOβ-OZnOBstacking sequence. We also construct “semicoherent interface” models to investigate the effect of strain. The ZrZrO2-OZrO2&mellip;OZnOB-ZnZnOβsequence brings in some direct electrostatically repulsive anion-anion interactions across the interface, which causes significant distortion for the interface, especially on ZnO slab. Based on the “semicoherent interface” model with ZrZrO2-OZrO2&mellip;ZnZnOβ-OZnOBsequence, we elucidate that the interfacial adhesive strength for (0 0 0 1)ZnO|(1 1 1)ZrO2interface is very low.