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Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate.

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.

SUBMITTER: Yu H 

PROVIDER: S-EPMC4709593 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature

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Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate.

Yu Hongyu H   Duan Defang D   Liu Hanyu H   Yang Ting T   Tian Fubo F   Bao Kuo K   Li Da D   Zhao Zhonglong Z   Liu Bingbing B   Cui Tian T  

Scientific reports 20160112

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 t  ...[more]

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