An automated predictor for identifying transition states in solids  

作　　者：Ketao Yin Pengyue Gao Xuecheng Shao Bo Gao Hanyu Liu Jian Lv John S.Tse Yanchao Wang Yanming Ma 

机构地区：[1]International Center of Computational Method and Software&State Key Lab of Superhard Materials,College of Physics,Jilin University,130012 Changchun,China [2]School of Physics and Electronic Engineering,Linyi University,276005 Linyi,China [3]Department of Physics and Engineering Physics,University of Saskatchewan,Saskatoon,SK S7N 5E2,Canada [4]International Center of Future Science,Jilin University,130012 Changchun,China

出　　处：《npj Computational Materials》2020年第1期1530-1539,共10页计算材料学（英文）

基　　金：This work was supported by the National Key Research and Development Program of China under Grant Nos.2016YFB0201201 and 2017YFB0701503;the National Natural Science Foundation of China(Grant Nos.11534003,11822404,11904148,and 11774127);Science Challenge Project No.TZ2016001.

摘　　要：The minimum energy path(MEP)and transition state are two key parameters in the investigation of the mechanisms of chemical reactions and structural phase transformations.However,determination of transition paths in solids is challenging.Here,we present an evolutionary method to search for the lowest energy path and the transition state for pressure-induced structural transformations in solids without any user input or prior knowledge of possible paths.Instead,the initial paths are chosen stochastically by connecting randomly selected atoms from the initial to final structure.The MEP of these trials paths were computed and ranked in order of their energies.The matrix particle swarm optimization algorithm is then used to generate improved transition paths.The procedure is repeated until the lowest energy MEP is found.This method is validated by reproducing results of several known systems.The new method also successfully located the MEP for the direct low-temperature pressure induced transformation of face centered-cubic(FCC)silicon to the simple hexagonal(sh)phase and FCC lithium to a complex body centered-cubic cI16 high-pressure phase.The proposed method provides a convenient,robust,and reliable approach to identify the MEP of phase transformations.The method is general and applicable to a variety of problems requiring the location of the transition state.

关 键 词：SOLIDS TRANSITION CUBIC 

分 类 号：O48[理学—固体物理]