氧原子在Al(111)表面扩散的第一性原理研究  

First Principles Investigation of Oxygen Atom Diffusion at the Al(111)Surface

作　　者：魏丽静[1] 代秀红[2] 郭建新[2] 

机构地区：[1]华北电力大学科技学院,河北保定071051 [2]河北大学物理科学与技术学院,河北保定071002

出　　处：《石河子大学学报（自然科学版）》2013年第2期258-261,共4页Journal of Shihezi University(Natural Science)

基　　金：河北省自然科学基金(E2011201092);保定市科学技术研究与发展指导计划项目(12ZR057);河北大学校自然科学青年基金((2010Q31)

摘　　要：为了研究氧在Al(111)表面的扩散机制,采用基于密度泛函理论的第一性原理方法研究了氧原子在Al(111)表面的外表面和间隙位置的扩散。本研究计算了氧原子在Al原子层的相同间隙层和不同间隙层的扩散势垒,结果发现:氧原子由八面体位置向四面体位置(包括表面hcp位置向fcc位置)扩散时,同层之间的扩散比层间的扩散势垒要小;表面向内层的扩散过程中,由fcc位置向四面体位置扩算要比由hcp位置向八面体位置扩散容易;讨论了由表面向内层扩散的可能路径。Oxygen atom diffusion at different interstitial sites of Al（111） surface has been studied by first principles based on density functional theory with generalized gradient approximation（GGA）. The diffusion energy barriers of oxygen at different Al（111） interstitial sites, including the same layers and between adjacent layers, are calculated. It is found that the diffusion ener-gy barriers of oxygen from octahedral to tetrahedral sites（including from hcp to fcc site）for the sites at the same layer are smal-ler than that from tetrahedral to octahedral site. For the adjacent layer sites, the diffusion from fcc to octahedral site is easier than from hep to the first type of tetrahedral site between surface and first interstitial layer. Furthermore,the most possible dif-fusion paths from surface to inter-layers are discussed.

关 键 词：密度泛函理论 氧原子 Al(111)表面 间隙位置 扩散 

分 类 号：O641[理学—物理化学] O647[理学—化学]