CaZrO_(3)介电特性理论计算实验设计  

Design of theoretical calculation experiment of CaZrO_(3)dielectric properties

作　　者：张小山[1] 雷博睿 高心越 鲜勇[2] 王文武[1] ZHANG Xiaoshan;LEI Borui;GAO Xinyue;XIAN Yong;WANG Wenwu(School of Material Science and Engineering,Sichuan University,Chengdu 610065,China;School of Materials and Environmental Engineering,Chengdu Technological University,Chengdu 611730,China)

机构地区：[1]四川大学材料科学与工程学院,四川成都610065 [2]成都工业学院材料与环境工程学院,四川成都611730

出　　处：《实验室科学》2023年第4期14-18,共5页Laboratory Science

基　　金：四川大学大学生创新创业训练计划项目(项目编号:C2021116377);四川大学实验技术改革项目(项目编号:SCU201064)。

摘　　要：借助于VASP计算软件包、VESTA和P4Vasp可视化软件及Origin绘图软件等,分别构建了CaZrO_(3)钙钛矿模型、优化初始构建模型和计算CaZrO_(3)的介电特性,并结合实验数据对比分析计算结果,为CaZrO_(3)材料的研究提供理论阐释与指导。不仅有助于学生掌握常用理论计算软件的使用方法,熟悉材料计算模拟流程及理论分析手段,使学生充分认识到理论指导实践在新材料研发的重要性,而且能促进学生对材料成分、微观结构和性能之间关联性的理解和掌握,将对学生的创新能力的提升奠定良好的基础。With the help of VASP software package,VESTA,P4Vasp visualization software and Origin,the model of perovskite CaZrO_(3)was constructed,and the initial model was optimized,followed by calculating the dielectric properties of CaZrO_(3),which provides theoretical explanation and guidance for the research of CaZrO_(3)materials by comparing the results with the experimental data.This experiment not only helps students master the skill of common theoretical calculation software,get familiar with the material calculation simulation process and theoretical analysis means and make students fully realize the importance of theory guiding practice in the research and development of new materials,but also promotes students to understand and grasp the correlation between material composition,microstructure and performance,which will lay a good foundation for the improvement of students’innovation ability.

关 键 词：理论计算 锆酸钙 介电特性 VASP软件 

分 类 号：TB34[一般工业技术—材料科学与工程]