Ammonium azide under hydrostatic compression

18th APS-SCCM; 24th AIRAPT

Landerville, A.C.^1 ; Steele, B.A.^1 ; Oleynik, I.I.^1

University of South Florida, 4202 East Fowler Ave., Tampa

FL

33511, United States^1

关键词: Atomic displacement;    Equation of state;    First-principles density functional theory;    Hydrostatic compression;    Search Algorithms;    Simple structures;    Static compression;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/500/16/162006/pdf
DOI  :  10.1088/1742-6596/500/16/162006

来源: IOP

【 摘 要 】

The properties of ammonium azide NH4N3upon compression were investigated using first-principles density functional theory. The equation of state was calculated and the mechanism of a phase transition experimentally observed at 3.3 GPa is elucidated. Novel polymorphs of NH4N3were found using a simple structure search algorithm employing random atomic displacements upon static compression. The structures of three new polymorphs, labelled as B, C, and D, are similar to those of other metal azides.