(1. 昆明理工大学 云南省新材料制备与加工重点实验室，昆明 650093；2. 昆明理工大学 稀贵及有色金属先进材料教育部重点实验室，昆明 650093；3. 昆明理工大学 材料与冶金工程学院，昆明 650093；4. 中国有色矿业集团有限公司，北京 100055)
摘 要: 通过对银氧化铜复合材料界面第一性原理计算与界面高分辨透射电镜的分析，研究银氧化铜复合材料界面的稳定性。通过对低指数面的银与氧化铜界面的总态密度和界面结合能计算，考察银氧化铜反应合成后最稳定的结合界面，通过高分辨透射电镜分析并对计算结果进行验证。结果表明：银的(110)面与氧化铜的(100)面的结合能最大，容易形成稳定的结合界面，从界面态密度和电子云分布进一步证实此结果；通过高分辨透射电镜分析发现反应合成后银的(101)与氧化铜的(002)面属于稳定结合面，而(101)与(110)面，(002)与(100)面分别属于同一个晶面簇，其界面结合稳定性相近，这说明第一性原理模拟计算结果与实验结果能够很好地吻合。
关键字: Ag/CuO复合材料；界面；稳定性；第一性原理
（1. Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, China;2. Key Laboratory of Rare-Precious and Nonferrous Metal Advanced Materials, Ministry of Education, Kunming University of Science and Technology, Kunming 650093, China;3. Faculty of Materials and Metallurgical Engineering, Kunming University of Science and Technology, Kunming 650093, China;4. China Nonferrous Metal Mining (Group) Co., LTD., Beijing 100055, China）
Abstract:The stability of interfaces was investigated by first-principles calculations calculated of interfaces and high resolution electron microscopy analyses of interfaces. The cohesive energy of interfaces was calculated about lower index faces of silver and copper oxide. The results show that the density of states and cohesive energy of Ag(110) and CuO(100) interfaces are the highest ones. The result of high resolution electron microscopy also shows a stable interface of Ag(101) and CuO(002). The stabilities of interfaces of Ag(110) CuO(100) and Ag(101) CuO(002) are approximate, because the indices of crystallographic planes of (101) and (110), (002) and (100) below to (110) and (100) clusters of crystallographic planes, respectively. So, the results of first-principle calculation can be better suitable with those of experiments.
Key words: Ag/CuO composites; interfaces; stability; first-principle
