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

被引：6

作者：

Yu, Hongyu ^{[1
]}

Duan, Defang ^{[1
]}

Liu, Hanyu ^{[2
]}

Yang, Ting ^{[1
]}

Tian, Fubo ^{[1
]}

Bao, Kuo ^{[1
]}

Li, Da ^{[1
]}

Zhao, Zhonglong ^{[1
]}

Liu, Bingbing ^{[1
]}

Cui, Tian ^{[1
]}

机构：

[1] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[2] Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada

来源：

SCIENTIFIC REPORTS | 2016年 / 6卷

基金：

中国国家自然科学基金;

关键词：

HIGH-PRESSURE; PHASE-TRANSITIONS; CRYSTAL-STRUCTURE; SILVER;

D O I：

10.1038/srep18918

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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 N-H (N atom in ammonium cation) atom are selected as reference system to clearly display the tanglesome rotation of ammonium cation.

引用

页数：9

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