Anomalous bond-length behaviors of solid halogens under pressure

doi:10.1088/1674-1056/abf4bd

中国物理B ›› 2021, Vol. 30 ›› Issue (7): 76401-076401.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

收稿日期:2021-02-27 修回日期:2021-03-31 接受日期:2021-04-05 出版日期:2021-06-22 发布日期:2021-07-09
通讯作者: Yi Ma E-mail:may@zjut.edu.cn
基金资助:
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.

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

Received:2021-02-27 Revised:2021-03-31 Accepted:2021-04-05 Online:2021-06-22 Published:2021-07-09
Contact: Yi Ma E-mail:may@zjut.edu.cn
Supported by:
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.

摘要/Abstract

摘要： 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.

关键词: high pressure, structural transition, halogen, first-principles calculation

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.

Key words: high pressure, structural transition, halogen, first-principles calculation

中图分类号: (General studies of phase transitions)

64.60.-i

64.70.kt (Molecular crystals) 62.50.-p (High-pressure effects in solids and liquids) 31.15.A- (Ab initio calculations)

Min Wu(吴旻), Ye-Feng Wu(吴烨峰), and Yi Ma(马毅). Anomalous bond-length behaviors of solid halogens under pressure[J]. 中国物理B, 2021, 30(7): 76401-076401.

Min Wu(吴旻), Ye-Feng Wu(吴烨峰), and Yi Ma(马毅). Anomalous bond-length behaviors of solid halogens under pressure[J]. Chin. Phys. B, 2021, 30(7): 76401-076401.

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Anomalous bond-length behaviors of solid halogens under pressure

Anomalous bond-length behaviors of solid halogens under pressure

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