Anomalous bond-length behaviors of solid halogens under pressure

作     者：Min Wu Ye-Feng Wu Yi Ma 吴旻;吴烨峰;马毅

作者机构：College of Materials Science and EngineeringZhejiang University of TechnologyHangzhou310014China College of Mechanical EngineeringZhejiang University of TechnologyHangzhou 310014China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2021年第30卷第7期

页      面：420-424页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：the National Natural Science Foundation of China(Grant Nos.51701180 51871201 U1802254) 

主　　题：high pressure structural transition halogen first-principles calculation 

摘      要：The three halogen solids(Cl_(2),Br_(2),and I_(2))have the isostructural diatomic molecular phaseⅠwith a space group of Cmca at ambient *** high pressure,they all go through an intermediate phaseⅤwith incommensurate structures before eventually dissociating into the monatomic phaseⅡ.However,a new structural transition between phaseⅠandⅤwith anomalous bond-length behavior was observed in bromine under pressure,which,so far,has not been confirmed in iodine and ***,we perform first-principles calculations for iodine and *** new structural transition was predicted to be common to all three halogens under *** transition pressures might be systematically underestimated by the imperfect van der Waals correction method,but they follow the order Cl_(2)Br_(2)I_(2),which is consistent with other pressure-induced structural transitions such as metallization and the molecular-to-monatomic transition.