期刊论文

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

中文

武汉轻工大学学报

2095-7386

2015

4

24-26,30

10.3969/j.issn.2095-7386.2015.04.007

本校为第一机构

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 de-velopment 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 nor-mal valence TiC lattice model and structure optimization calculation to obtain the energy and density of states . Then the construction of non -stoichiomet...