晶体结构预测方法与应用  

Methods of crystal structure prediction and typical applications

作　　者：王娜 王静康 冯涵 赵佳伟 宋文溪 李傲 王霆 黄欣 周丽娜 郝红勋 WANG Na;WANG Jingkang;FENG Han;ZHAO Jiawei;SONG Wenxi;LI Ao;WANG Ting;HUANG Xin;ZHOU Lina;HAO Hongxun(National Engineering Research Center of Industrial Crystallization Technology,School of Chemical Engineering and Technology,Tianjin University,Tianjin 300072,China;Collaborative Innovation Center of Chemical Science and Engineering,Tianjin 300072,China)

机构地区：[1]天津大学化工学院国家工业结晶工程技术研究中心,天津300072 [2]天津化学化工协同创新中心,天津300072

出　　处：《化学工业与工程》2023年第1期2-14,共13页Chemical Industry and Engineering

基　　金：国家自然科学基金项目(21978201和22108196)。

摘　　要：物质的微观结构是深入理解其宏观物理和化学性质的基础,晶体结构预测是晶体工程领域的重要研究内容之一。近年来,随着理论方法的不断改进和完善以及计算机技术的飞速发展,根据初始物质的化学成分来理论预测物质的微观结构已成为可能。详细介绍了几种当前主流的晶体结构预测理论及其基本原理,重点论述了基于不同算法的晶体结构预测程序的工作流程及其典型应用。The microstructure of a substance is the basis for in-depth understanding of its macroscopic physical and chemical properties,and crystal structure prediction is one of the important research hot topics in the field of crystal engineering.In recent years,with the continuous improvement and progress of theoretical methods and the rapid development of computer technology,it is possible to theoretically predict the microstructure of substances only based on the chemical composition of the substances.In this review,several current mainstream crystal structure prediction theories and their basic principles were introduced in detail,the workflow and typical applications of crystal structure prediction programs based on different algorithms were emphasized.

关 键 词：晶体结构预测(CSP) 理论算法 典型应用 

分 类 号：O76[理学—晶体学]