Digital Object Identifier (DOI)
The properties of ammonium azide NH4N3 upon 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 NH4N3 were 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.
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Citation / Publisher Attribution
Journal of Physics: Conference Series, v. 500, art. 162006
Scholar Commons Citation
Landerville, A. C.; Steele, B. A.; and Oleynik, Ivan I., "Ammonium Azide Under Hydrostatic Compression" (2014). Physics Faculty Publications. 5.