The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations

Zuhao Shi; Kaiyi Weng; Neng Li

doi:10.3390/molecules28010022

The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations

Molecules. 2022 Dec 20;28(1):22. doi: 10.3390/molecules28010022.

Authors

Zuhao Shi^{1

2}, Kaiyi Weng¹, Neng Li^{1

2

3}

Affiliations

¹ State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, China.
² Shenzhen Research Institute, Wuhan University of Technology, Shenzhen 518000, China.
³ State Center for International Cooperation on Designer Low-Carbon & Environmental Materials (CDLCEM), School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001, China.

Abstract

The effects of pressure on the structural and electronic properties and the ionic configuration of ZIF-4 were investigated through the first-principles method based on the density functional theory. The elastic properties, including the isotropic bulk modulus K, shear modulus G, Young's modulus E, and Poisson's ratio ν of the orthorhombic-type structure ZIF-4 were determined using the Voigt-Reuss-Hill averaging scheme. The results show that the ZIF-4 phase is ductile according to the analysis of K/G and Cauchy pressure. The Debye temperatures obtained from the elastic stiffness constants increase with increasing pressure. Finally, the pressure-dependent behaviors of the density of states and ionic configuration are successfully calculated and discussed.

Keywords: Ab initio calculation; elastic properties; high pressure; zeolitic imidazolate frameworks.

Abstract

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