Diamond软件及数据库在晶体结构教学中的应用——以钙钛矿（CaTiO3）为例  

Application of Diamond Software and Database in Crystal Structure Teaching——Taking Perovskite（ CaTiO3） as An Example

作　　者：陈庆洁 彭叠 陶玉强[1,2] 曹芳成 王国平 Chen Qingjie;Peng Die;Tao Yuqiang;Cao Fangcheng;Wang Guoping(School of Chemistry and Chemical Engineering;Hunan Key Laboratory for Design and Application of Actinide Complexes;School of Mathematics and Physics,University of South China,Hengyang 421001)

机构地区：[1]南华大学化学化工学院 [2]天然锕系元素配合物设计及应用湖南省重点实验室 [3]南华大学数理学院,衡阳421001

出　　处：《化学通报》2019年第11期1047-1050,共4页Chemistry

基　　金：南华大学教学教改研究项目(2018XJG-YB71);湖南省普通高等学校教学改革研究项目(湘教通[2019]291号，湘教通[2016]400号)资助

摘　　要：晶体结构是《材料科学基础》课程的重中之重,是学好后续专业知识的基础,此部分内容概念抽象,需要很强的空间想象能力,传统的二维图片很难表达离子/原子的三维空间排布。本文以钙钛矿(CaTiO3)结构教学为例,借助Diamond软件和网络数据库构建立体性和可操作性三维晶体结构模型,利用此模型可以清晰直观地看到晶体结构内部原子的排列。通过改变立方体位置和配位体中心原子构建不同的晶体结构模型,采用坐标系法、最紧密堆积法和多面体的连接方式三种方法对钙钛矿的晶体结构进行全面的描述,有助于提高学生的学习兴趣和效率。Crystal structure is the top priority in the course of "Foundation of Materials Science"and it is the basis for learning the later professional knowledge. However,this content is abstract as it require learners to have a strong spatial imagination. The three-dimensional( 3 D) space arrangement of ions/atoms is difficult to express by means of traditional 2 D images. In this paper,the teaching of perovskite( CaTiO3) structure is taken as an example.The 3 D crystal structure model with good operability is established by using Diamond software and network database.This model can clearly and intuitively display the arrangement of atoms in the crystal structure. By changing the sampling mode of the cube and the central atom of the ligand to construct the crystal structure model at different positions,the crystal structure of the perovskite is comprehensively carried out by the coordinate method,the closest packing method and the polyhedron connection method. These 3 D crystal structure models help to improve students’ interest and efficiency in learning.

关 键 词：Diamond软件 网络数据库 晶体结构教学 钙钛矿 

分 类 号：O6[理学—化学]