Abstract
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 NH 4N3 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. © Published under licence by IOP Publishing Ltd.
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CITATION STYLE
Landerville, A. C., Steele, B. A., & Oleynik, I. I. (2014). Ammonium azide under hydrostatic compression. In Journal of Physics: Conference Series (Vol. 500). Institute of Physics Publishing. https://doi.org/10.1088/1742-6596/500/16/162006
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