晶体结构预测方法与应用

Methods of crystal structure prediction and typical applications

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.