期刊论文

Application of Diamond Software and Database in Crystal Structure Teaching — Taking Perovskite (CaTiO_3) as An Example

中文

化学通报

0441-3776

2019

82

11

1047-1050

10.14159/j.cnki.0441-3776.2019.11.014

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。

本校为第一机构

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(CaTiO_3)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...