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(College of Materials Science and Engineering,Zhejiang University of Technology,Hangzhou,310014,China;College of Mechanical Engineering,Zhejiang University of Technology,Hangzhou 310014,China)

机构地区：[1]College of Materials Science and Engineering,Zhejiang University of Technology,Hangzhou,310014,China [2]College of Mechanical Engineering,Zhejiang University of Technology,Hangzhou 310014,China

出　　处：《Chinese Physics B》2021年第7期420-424,共5页中国物理B（英文版）

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

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 pressure.At 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 chlorine.Here,we perform first-principles calculations for iodine and chlorine.The new structural transition was predicted to be common to all three halogens under pressure.The 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.

关 键 词：high pressure structural transition HALOGEN first-principles calculation 

分 类 号：O613.4[理学—无机化学]