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Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
Published on: May 15, 2017
Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate
Hongyu Yu1, Defang Duan1, Hanyu Liu2
1State key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, P. R. China.
Abstract:
High-pressure polymorphism and phase transitions have wide ranging consequences on the basic properties of ammonium nitrate. However, the phase diagram of ammonium nitrate at high pressure and high temperature is still under debate. This study systematically investigates the phase transitions and structural properties of ammonium nitrate at a pressure range of 5-60 GPa and temperature range of 250-400 K by ab initio molecular dynamics simulations. Two new phases are identified: one corresponds to the experimentally observed phase IV' and the other is named AN-X. Simultaneously, the lattice strains play a significant role in the formation and stabilization of phase IV', providing a reasonable explanation for experimental observation of phase IV-IV' transition which only appears under nonhydrostatic pressure. In addition, 12 O atoms neighboring the NH (N atom in ammonium cation) atom are selected as reference system to clearly display the tanglesome rotation of ammonium cation.
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