TiC(100)/α-Fe(100)界面稳定性及电子特性的第一性原理研究  

First-principles Study on Stability and Electronic Properties of TiC(100)/α-Fe(100)Interface

作　　者：张凤春[1] 李元喆 唐黎明 罗强[2] ZHANG Fengchun;LI Yuanzhe;TANG Liming;LUO Qiang(School of Materials and Environmental Engineering,Chengdu Technological University,Chengdu 611730,China;School of Science,Southwest Petroleum University,Chengdu 610500,China)

机构地区：[1]成都工业学院材料与环境工程学院,四川成都611730 [2]西南石油大学理学院,四川成都610500

出　　处：《热加工工艺》2022年第2期65-69,75,共6页Hot Working Technology

基　　金：四川省教育厅项目(17ZB0034);校博士基金项目(114/175054)。

摘　　要：采用第一性原理方法,研究了TiC(100)/Fe(100)界面稳定性和电子特性。建立了4种不同原子堆垛方式的界面模型,采用界面粘附功、界面能和断裂功评价界面稳定性;采用差分电荷密度、Mulliken布居和态密度分析了电子特性。结果表明:Fe原子位于C原子上方的堆垛模型界面粘附功最大,界面能最小,界面结构最稳定。其界面处Fe、C原子间的键合作用最强,呈强共价键,主要由Fe原子的3d轨道与C原子的2p轨道杂化共轭所贡献。The stability and electronic properties of TiC(100)/Fe(100)interface were investigated by first-principles methods.Four interface models with different atomic stacking sequences were established.The interface stability was evaluated by interface adhesion work,interface energy and fracture work,and the electronic properties were analyzed by electron density difference,Mulliken population and density of states.The results show that the interface adhesion work of the Fe on C model is largest and the interface energy is smallest,which indicate that the interface structure is the most stable.The bonding between Fe and C atoms at the interface is strongest,showing a strong covalent bond,which is mainly contributed by the hybrid conjugation of the 3d orbital of the Fe atom and the 2p orbital of the C atom.

关 键 词：TiC(100)/Fe(100)界面 界面稳定性 电子特性 第一性原理 

分 类 号：TG148[一般工业技术—材料科学与工程]