晶体结构预测的新方法和典型应用

New methods and typical applications of crystal structure prediction

物质的微观结构直接或间接决定了材料的几乎所有物理和化学性质.这也是后续材料设计的重要基础.近年来,随着多种晶体结构预测方法的发展和改进,仅根据化学组分就从理论上确定物质结构的研究已经取得了长足进步.本文概述了当前主流的晶体结构理论预测方法,并对基于自适应遗传算法(AGA)以及利用"结构单元(Motifs)"(XMsearch)的新型结构预测方法做了重点介绍.近年来,基于不同算法的AGA,XMsearch等程序包得到了开发与完善,只需给定化学组分和压力等条件,便能对材料的稳态、亚稳态结构进行预测研究.目前,这些新工具已在高压材料、电池材料、磁性材料、界面材料等凝聚态物质结构研究中得到了广泛应用.

The microstructure of a material considerably influences its physical and chemical properties;this observation forms the basis of subsequent material design.Recently,the study of crystal structure prediction beginning from the chemical composition has progressed considerably with the development and improvement of many crystal structure prediction methods.Here,we present an overview of the currently used theoretical crystal structure prediction methods and new crystal structure prediction methods based on adaptive genetic algorithm(AGA)and motifs(XMsearch).Further,we introduce AGA and XMsearch along with their applications.These new tools have been widely used in the structural studies of condensed matter such as high-pressure materials,battery materials,magnetic materials,and interfacial systems.