| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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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* |
1School of Physics and Electronic Information, Yantai University, Yantai 264005, China
2Shandong Key Laboratory of Optical Communication Science and Technology, School of Physics Science & Information Technology, Liaocheng University, Liaocheng 252059, China
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| Cite this article: |
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Zhenzhen Xu, Jianfu Li, Yanlei Geng et al 2023 Chin. Phys. Lett. 40 076201 |
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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.
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Received: 20 April 2023
Published: 26 June 2023
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| PACS: |
62.50.-p
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(High-pressure effects in solids and liquids)
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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82.40.Fp
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(Shock wave initiated reactions, high-pressure chemistry)
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