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Chin. Phys. B, 2021, Vol. 30(7): 076401    DOI: 10.1088/1674-1056/abf4bd

Anomalous bond-length behaviors of solid halogens under pressure

Min Wu(吴旻)1, Ye-Feng Wu(吴烨峰)1, and Yi Ma(马毅)2,†
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
Abstract  The three halogen solids (Cl2, Br2, and I2) have the isostructural diatomic molecular phase I with a space group of Cmca at ambient pressure. At high pressure, they all go through an intermediate phase V with incommensurate structures before eventually dissociating into the monatomic phase Ⅱ. However, a new structural transition between phase I and V with 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 Cl2 > Br2 > I2, which is consistent with other pressure-induced structural transitions such as metallization and the molecular-to-monatomic transition.
Keywords:  high pressure      structural transition      halogen      first-principles calculation  
Received:  27 February 2021      Revised:  31 March 2021      Accepted manuscript online:  05 April 2021
PACS:  64.60.-i (General studies of phase transitions)  
  64.70.kt (Molecular crystals)  
  62.50.-p (High-pressure effects in solids and liquids)  
  31.15.A- (Ab initio calculations)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51701180, 51871201, U1802254). Computations were performed at the MSE Computer Center of Zhejiang University of Technology in China.
Corresponding Authors:  Yi Ma     E-mail:

Cite this article: 

Min Wu(吴旻), Ye-Feng Wu(吴烨峰), and Yi Ma(马毅) Anomalous bond-length behaviors of solid halogens under pressure 2021 Chin. Phys. B 30 076401

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