TiC/Mg复合材料界面稳定性的第一性原理计算  

First principle calculation of interfacial stability of TiC/Mg composites

作　　者：肖江波 尧军平[1] 孙众[1] 唐锦旗 吕昭 陈致君 XIAO Jiang-bo;YAO Jun-ping;SUN Zhong;TANG Jin-qi;LV Zhao;CHEN Zhi-jun(School of Aeronautical Manufacture Engineering,Nanchang Hangkong University,Nanchang 330063,China)

机构地区：[1]南昌航空大学航空制造工程学院,江西南昌330063

出　　处：《材料热处理学报》2020年第5期28-33,共6页Transactions of Materials and Heat Treatment

基　　金：国家自然科学基金(51164027,51661024)。

摘　　要：利用基于密度泛函理论的第一性原理平面波超软赝势法,对4种TiC(111)/Mg(0001)界面的态密度、差分电荷及键合方式等进行计算分析,采用界面粘附功评价了界面的润湿性和结合强度。结果表明:经几何优化后,C终端心位界面结构、C终端顶位界面结构与Ti终端心位界面结构几乎没有发生改变,而Ti终端顶位界面结构转换成了Ti终端心位界面结构。新形成的Ti终端心位界面结构与建立的Ti终端心位界面结构有着相近的粘附功与界面间距。其中,C终端心位界面的界面粘附能最大为7.221 J/m^2,界面间距最小为0.139 nm,润湿性较好,界面最为稳定。在C终端心位界面结构与C终端顶位界面结构中,界面两侧键合方式主要为共价键与离子键,而在Ti终端心位界面结构中,界面处键合方式主要为金属键。The density of states(DOS),charge density difference and electronic structures of TiC(111)/Mg(0001)interface with four different stacking sequences were calculated and analyzed using the first-principles planar wave ultrasoft pseudopotential method based on density functional theory(DFT),and the wettability and bonding strength of the interface were evaluated by interfacial adhesion work.The results show that after geometric optimization,the C-terminated center-site interface,the C-terminated top-site interface and Ti-terminated center-site interface are almost unchanged,while the Ti-terminated top-site interface transforms into a new Ti-terminated center-site interface.The newly formed Ti-terminated center-site interface has similar adhesion work and interface spacing to the established Titerminated center-site interface.Among them,the maximum interfacial adhesion energy of the C-terminated center-site interface is 7.221 J/m^2,the minimum interface spacing is 0.139 nm,the wettability is good,and the interface is the most stable.In the C-terminated center-site interface and the C-terminated top-site interface,the bonding mode on both sides of the interface is mainly covalent bond and ionic bond,while in the Ti-terminated center-site interface,the bonding mode at the interface is mainly metallic bond.

关 键 词：TiC/Mg复合材料 界面 稳定性 第一性原理 

分 类 号：TM201.3[一般工业技术—材料科学与工程] TB333[电气工程—电工理论与新技术]