High-pressure stable phases in mercury azide

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成果类型：

期刊论文

作者：

Guo, Shitai;Lin, Jiani;Li, Jianfu*;Wang, Qinglin;Wu, Hao;...

通讯作者：

Li, Jianfu;Wang, Xiaoli

作者机构：

[Guo, Shitai] Wuhan Univ Technol, Sch Resource & Environm Engn, Wuhan 430070, Hubei, Peoples R China.

[Zhu, Hongyang; Lin, Jiani; Li, Jianfu; Wang, Xiaoli; Wang, XL; Guo, Shitai] Linyi Univ, Sch Phys & Elect Engn, Linyi 276005, Shandong, Peoples R China.

[Wang, Qinglin] Liaocheng Univ, Shandong Key Lab Opt Commun Sci & Technol, Sch Phys Sci & Informat Technol, Liaocheng 252059, Shandong, Peoples R China.

[Wu, Hao] Cent China Normal Univ, Coll Urban & Environm Sci, Wuhan 430079, Hubei, Peoples R China.

通讯机构：

[Li, JF; Wang, XL] L

Linyi Univ, Sch Phys & Elect Engn, Linyi 276005, Shandong, Peoples R China.

语种：

英文

关键词：

High pressure;Mercury azide;Polymeric nitrogen

期刊：

计算材料学(英文)

ISSN：

2057-3960

年：

2019

卷：

169

页码：

109147

DOI：

10.1016/j.commatsci.2019.109147

基金类别：

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11674144, 11774128, 41671406, 11604133]; Natural Science Foundation of Shandong ProvinceNatural Science Foundation of Shandong Province [JQ201602, ZR2018MA038, ZR2018JL003, ZR2019MA042]

机构署名：

本校为其他机构

院系归属：

城市与环境科学学院

摘要：

Exploring the bonding properties and polymerization mechanism of the polymer phases of nitrogen-rich compounds is one of the goals of high-pressure research. Considering first-principles calculations, a particle swarm optimization structure search method has been used to study the structural evolution behavior of nitrogen in HgN3 up to 200 GPa. Three new phases with P-1, P21/m, and P-1 structures at pressures of 38 GPa, 125 GPa, and 148 GPa are identified for the first time. The theoretical calculations show that the two P-1 structures are dyna...

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High-pressure stable phases in mercury azide

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