Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)2

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 is that it allows us to reproduce the exotic behaviors 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.