氧对体心立方铁中刃型位错上扭折电子结构的影响.pdfVIP

第29卷第4期 湘 潭 大 学 自 然 科 学 学 报 V01．29 No．4 2007年 l2月 Natural Science Journal of Xiangtan University Dec．2007 氧对体心立方铁中刃型位错上 扭折电子结构的影响 邱正琛， 陈丽群 (中南林业科技大学理学院，湖南长沙410004) [摘要】 利用离散变分方法和DMol方法，研究了氧对体心立方铁中[100](010)刃型位错上扭折电子结构的影响，计算 了杂质偏聚能、原子格位能、电荷密度及态密度．计算结果表明：扭折对氧原子有捕获效应，氧进入体系后引起电荷重新 分布，铁原子的4s4p轨道失去电子，氧原子 轨道和铁原子3d得到电子，氧原子的 轨道与近邻铁原子的3 却 轨道 之间杂化，使得它们之间的成键有较强的方向性，有可能使材料韧性降低． 关 键 词：刃型位错；扭折；杂质；电子结构 中图分类号：TG111．2；TG142．1+3 文献标识码：A 文章编号：1000—5900f2007)04—0026—05 Effect of Oxygen on Electronic Structure of Kink in the Edge Dislocation in Body．．Centred Cubic Iron QlU Zheng—chen。 CHEN Li—qun f College of Sciences-Central South University of Forestry＆Technology-Changsha 410004 China) 【Abs~ad] Using the first—principles self—consistent discrete variational method and DMol method based on density functional theory，we have investigated the effect of oxygen dement on the electronic structure of the kink on tIle[100](010)edge dislocations in body—centred cubic iron．Furthermore。we have calculated the impurity segre- gation energy，the structural energy，the density of states and the charge density．The results show that the system with oxygen atom is more stable than the clean kink s~tem．Oxygen has low structural energy about一11．55 eV。 which shows that oxygen stay at a site of energy valley．The result roflems the trapping effect of kink on oxygen．In addition，there is notable charge redistribution between oxygen and Fe atoms．Oxygen atom obtains electrons from its neighboring Fe atoms ，and Fe atoms loss electrons when trace oxygen is introduced in