基于CASTEP软件对非化学计量比TiC的结构研究  

Study of the structure of the nonstoichiometric of Ti C based on castep software

作　　者：贺战文[1] 张琰[2] 

机构地区：[1]武汉轻工大学机械工程学院,湖北武汉430023 [2]武昌工学院信息工程学院,湖北武汉430065

出　　处：《武汉轻工大学学报》2015年第4期24-26,30,共4页Journal of Wuhan Polytechnic University

摘　　要：TiC因其具有众多优异的物理及化学性能而在很多领域引起人们的广泛关注,并获得广泛应用。然而,由于其熔点高、烧结困难,在某种程度上又限制了它的发展应用。本文是基于密度泛函理论,利用第一性原理赝势方法结合Materials Studio中的CASTEP计算模块,先构建出正常价态TiC晶胞模型并进行结构优化运算,得到其能量与态密度的相关数据。再构建非化学计量比TiC晶胞模型,优化结构并计算晶格常数,得到其能带图和态密度图。最终对比分析三种不同结构的非化学计量比TiC的能带图和态密度图与正常价态TiC的态密度图和能带图,得到非化学计量比的存在对TiC性质的影响,并与文献报道的实验结果相吻合。Because of its many excellent physical and chemical properties TiC caused widespread concern in many areas,and is widely available. However,its high melting point,and firing difficult,to some extent limited its development and application. Related data presented herein is based on density functional theory,and the use of first- principles pseudopotential method combines the Materials Studio CASTEP calculation module,first build a normal valence TiC lattice model and structure optimization calculation to obtain the energy and density of states.Then the construction of non- stoichiometric TiC lattice model,optimize the structure and lattice constants calculation to obtain its energy band diagram and the density of states. Comparison of the final non- stoichiometric ratio of three different structures TiC band diagram and the density of states and valence TiC normal density of states and energy band diagram can get the effect of the presence of non- stoichiometric ratio on TiC in nature and with the results coincide with litterature reports.

关 键 词：非化学计量比 碳化钛 机械合金化 第一性原理 

分 类 号：TG732[金属学及工艺—刀具与模具]