%0 Journal Article
%T First-Principles Study of the Polar TiC/Ti Interface<br>First-Principles Study of the Polar TiC／Ti Interface
%A Limin LIU
%A Shaoqing WANG
%A Hengqiang YE
%A <br>LiminLIU
%A ShaoqingWANG
%A HengqiangYE
%J 材料科学技术学报
%D 2003
%I 
%X The interface structure, work of adhesion, and bonding character of the polar TiC/Ti interface have been examined by the first-principles density functional plane-wave pseudopotential calculations. Both Ti- and C-terminated interfaces including six different interface structures were calculated, which present quite different features. For the Ti-terminated interface, the interfacial Ti-Ti bond has a strong metallic and weak covalent character; while for the C-terminated interface, the interfacial bond is a strong polar covalent interaction between the Ti-3d and C-2p orbital. The work of adhesion of C-terminated interface is nearly 9 J/m2 stronger than that of the Ti-terminated. It is found that each termination has relatively large work of adhesion, which is consistent with other polar interfaces.
%K First-principles
%K Metal/ceramic interface
%K Adhesion
%K Carbides<br>TiC／Ti
%K 钛
%K 碳
%K 极性界面
%K 金属／陶瓷材料
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=84529CA2B2E519AC&jid=324DC3CAB22330DB19158AE0A9B7BFA5&aid=D3E7A460C6B44265&yid=D43C4A19B2EE3C0A&vid=2A8D03AD8076A2E3&iid=B31275AF3241DB2D&sid=DFBC046213B3DD86&eid=B34BDD6A690A04C0&journal_id=1005-0302&journal_name=材料科学技术学报&referenced_num=0&reference_num=39