Regulation of Ionic Bond in Group IIB Transition Metal Iodides
Zhenzhen Xu1 , Jianfu Li1* , Yanlei Geng1 , Zhaobin Zhang1 , Yang Lv1 , Chao Zhang1 , Qinglin Wang2 , and Xiaoli Wang1*
1 School of Physics and Electronic Information, Yantai University, Yantai 264005, China2 Shandong Key Laboratory of Optical Communication Science and Technology, School of Physics Science & Information Technology, Liaocheng University, Liaocheng 252059, China
Abstract ：Using a swarm intelligence structure search method combining with first-principles calculations, three new structures of Zn–I and Hg–I compounds are discovered and pressure-composition phase diagrams are determined. An interesting phenomenon is found, that is, the compounds that are stable at 0 GPa in both systems will decompose into their constituent elements under certain pressure, which is contrary to the general intuition that pressure always makes materials more stability and density. A detailed analysis of the decomposition mechanism reveals the increase of formation enthalpy with the increase of pressure due to contributions from both $\Delta U$ and $\Delta [PV]$. Pressure-dependent studies of the $\Delta V$ demonstrate that denser materials tend to be stabilized at higher pressures. Additionally, charge transfer calculations show that external pressure is more effective in regulating the ionic bond of Hg–I, resulting in a lower decomposition pressure for HgI$_{2}$ than for ZnI$_{2}$. These findings have important implications for designs and syntheses of new materials, as they challenge the conventional understanding on how pressure affects stability.
收稿日期: 2023-04-20
出版日期: 2023-06-26
PACS:
62.50.-p
(High-pressure effects in solids and liquids)
61.50.Ks
(Crystallographic aspects of phase transformations; pressure effects)
82.40.Fp
(Shock wave initiated reactions, high-pressure chemistry)
引用本文:
. [J]. 中国物理快报, 2023, 40(7): 76201-.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/40/7/076201
或
https://cpl.iphy.ac.cn/CN/Y2023/V40/I7/76201
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2023, Vol. 40 
