(1. 昆明理工大學(xué) 云南省新材料制備與加工重點(diǎn)實(shí)驗(yàn)室，昆明 650093；2. 昆明理工大學(xué) 稀貴及有色金屬先進(jìn)材料教育部重點(diǎn)實(shí)驗(yàn)室，昆明 650093；3. 昆明理工大學(xué) 材料與冶金工程學(xué)院，昆明 650093；4. 中國(guó)有色礦業(yè)集團(tuán)有限公司，北京 100055)
摘 要: 通過對(duì)銀氧化銅復(fù)合材料界面第一性原理計(jì)算與界面高分辨透射電鏡的分析，研究銀氧化銅復(fù)合材料界面的穩(wěn)定性。通過對(duì)低指數(shù)面的銀與氧化銅界面的總態(tài)密度和界面結(jié)合能計(jì)算，考察銀氧化銅反應(yīng)合成后最穩(wěn)定的結(jié)合界面，通過高分辨透射電鏡分析并對(duì)計(jì)算結(jié)果進(jìn)行驗(yàn)證。結(jié)果表明：銀的(110)面與氧化銅的(100)面的結(jié)合能最大，容易形成穩(wěn)定的結(jié)合界面，從界面態(tài)密度和電子云分布進(jìn)一步證實(shí)此結(jié)果；通過高分辨透射電鏡分析發(fā)現(xiàn)反應(yīng)合成后銀的(101)與氧化銅的(002)面屬于穩(wěn)定結(jié)合面，而(101)與(110)面，(002)與(100)面分別屬于同一個(gè)晶面簇，其界面結(jié)合穩(wěn)定性相近，這說(shuō)明第一性原理模擬計(jì)算結(jié)果與實(shí)驗(yàn)結(jié)果能夠很好地吻合。
關(guān)鍵字: Ag/CuO復(fù)合材料；界面；穩(wěn)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
