Material Studio软件中的CASTEP模块在构建晶体结构过程中融入了基于密度泛函理论的第一性原理赝势方法。本文利用CASTEP软件包模拟研究了不同原子比的碳化钛的结构,构建了非化学计量比的Ti C0.75的晶体结构模型。如何利用CASTEP软件构建非化学计量比的晶体结构在其他文献中是比较少见的。通过对Ti C0.75晶胞结构参数及能带-态密度图的分析,得到碳含量变化对碳化钛的物理和化学性能的影响结果规律,其结果与相关文献报道一致。
摘要(英文)：
Material Studio CASTEP module of software in the process of building a crystal structure into the first principles based on density functional theory turns potential method. CASTEP software simulation has been used to study the structure of different atomic ratio of titanium carbide,constructing the stoichiometric ratio of Ti C0. 75 crystal structure model. How to utilize the CASTEP software builds the stoichiometric ratio of the crystal structure is very rare in other literature. By Ti C0. 75 cell structure parameters and band-state density diagram analysis,get the carbon content change on th...
