Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)${}_2$

Abstract

Pressure and temperature dependence of the negative thermal expansion in Zn(CN)${}_2$ is fully investigated using molecular dynamics simulations with a built potential model. The advantage of this study allows us to reproduce all the exotic behaviours of the material, including the negative thermal expansion (NTE), the reduction of NTE with elevated temperature, the pressure enhancement of NTE and the pressure-induced softening. Results of the study provide us detailed data to link the properties in the energy space and the real space, giving us insights to understand the properties and the connections between them.

12 pages, 16 figures

References in corpus (3)

• Pressure-induced softening as a common feature of framework structures that have negative thermal expansion
• Relationship Between Phonons and Thermal Expansion in Zn(CN)2 and Ni(CN)2 from Inelastic Neutron Scattering and Ab-Initio Calculations
• Soft modes and NTE in Zn(CN)2 from Raman spectroscopy and first principles calculations

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