Highly compressed ammonia forms an ionic crystal

Nature Materials
Chris J Pickard, R J Needs

Abstract

Ammonia is an important compound with many uses, such as in the manufacture of fertilizers, explosives and pharmaceuticals. As an archetypal hydrogen-bonded system, the properties of ammonia under pressure are of fundamental interest, and compressed ammonia has a significant role in planetary physics. We predict new high-pressure crystalline phases of ammonia (NH(3)) through a computational search based on first-principles density-functional-theory calculations. Ammonia is known to form hydrogen-bonded solids, but we predict that at higher pressures it will form ammonium amide ionic solids consisting of alternate layers of NH(4)(+) and NH(2)(-) ions. These ionic phases are predicted to be stable over a wide range of pressures readily obtainable in laboratory experiments. The occurrence of ionic phases is rationalized in terms of the relative ease of forming ammonium and amide ions from ammonia molecules, and the volume reduction on doing so. We also predict that the ionic bonding cannot be sustained under extreme compression and that, at pressures beyond the reach of current static-loading experiments, ammonia will return to hydrogen-bonded structures consisting of neutral NH(3) molecules.

References

Feb 1, 1988·Physical Review. B, Condensed Matter·M GauthierJ M Besson
Dec 15, 1996·Physical Review. B, Condensed Matter·M D SegallM C Payne
Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Jan 1, 1996·Physical Review Letters·J S LovedayG Hamel
Jan 29, 1996·Physical Review Letters·K AokiM Sakashita
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 3, 2001·Physical Review Letters·M SomayazuluR J Hemley
Dec 1, 1964·Proceedings of the National Academy of Sciences of the United States of America·B Kamb, B L Davis
Aug 16, 2006·Physical Review Letters·Chris J Pickard, R J Needs
Oct 9, 1981·Science·W B Hubbard
Dec 18, 1987·Science·D D NelsonW Klemperer
Jan 1, 2008·The Journal of Chemical Physics·Chris J Pickard, R J Needs
Jan 4, 2008·Nature·Dimitar D Sasselov
Mar 15, 2008·Science·M I EremetsY Yao
Mar 21, 2008·Physical Review Letters·Igor GoncharenkoI A Trojan

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Citations

Mar 29, 2011·Inorganic Chemistry·Dominik KurzydłowskiRoald Hoffmann
Aug 16, 2011·ACS Nano·Zhisheng ZhaoYongjun Tian
Dec 1, 2011·Nature Communications·Yanchao WangYanming Ma
May 19, 2010·Proceedings of the National Academy of Sciences of the United States of America·Xilian JinHo-Kwang Mao
Mar 19, 2013·Proceedings of the National Academy of Sciences of the United States of America·Hai XiaoSergey V Zybin
May 23, 2012·Acta Crystallographica. Section B, Structural Science·Qiang ZhuHarold T Stokes
Aug 18, 2012·The Journal of Chemical Physics·Gareth I G GriffithsRichard J Needs
Aug 18, 2012·The Journal of Chemical Physics·J G O OjwangAlexander F Goncharov
May 16, 2012·The Journal of Chemical Physics·Gareth I G GriffithsR J Needs
Jun 28, 2013·The Journal of Chemical Physics·Mandy BethkenhagenRonald Redmer
Feb 12, 2014·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Philip J HasnipChris J Pickard
Feb 12, 2015·The Journal of Chemical Physics·Y H HanM I Eremets
Feb 12, 2015·The Journal of Chemical Physics·Yanchao Wang, Yanming Ma
Aug 20, 2014·The Journal of Chemical Physics·D KurzydłowskiM I Eremets
Dec 9, 2014·Nature Communications·Dylan K SpauldingMichael Hanfland
Oct 24, 2014·The Journal of Chemical Physics·Qiang ZhuRamamurthy Ramprasad
Sep 22, 2015·The Journal of Physical Chemistry. a·Mandy BethkenhagenSebastien Hamel
Oct 16, 2015·The Journal of Physical Chemistry. a·Defang DuanTian Cui
Jul 28, 2016·The Journal of Chemical Physics·Bastian Schaefer, Stefan Goedecker
Nov 4, 2016·Scientific Reports·Dominik Kurzydłowski, Patryk Zaleski-Ejgierd
Mar 9, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Volker L DeringerDavide M Proserpio
Feb 26, 2013·Scientific Reports·Meng HuYongjun Tian
Mar 3, 2017·Nanoscale·Tomas LazauskasScott M Woodley
Nov 28, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Guoqiang FengPeixiang Lu
Nov 28, 2014·Physical Chemistry Chemical Physics : PCCP·Eva Zurek, Wojciech Grochala
Mar 26, 2014·Nature Communications·Taras PalasyukPavel Naumov
Dec 19, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Francesca Baletto
Mar 17, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Chris J Pickard, R J Needs
Aug 9, 2017·Proceedings of the National Academy of Sciences of the United States of America·Victor Naden RobinsonAndreas Hermann
Jun 24, 2020·Nature Communications·Jingming ShiYinwei Li
Feb 11, 2014·Acta Crystallographica. Section C, Structural Chemistry·Hua-Di ZhangTian Cui
Oct 21, 2017·Nature Communications·C LiuS Ninet
Dec 24, 2018·The Journal of Chemical Physics·Victor Naden RobinsonAndreas Hermann
Oct 24, 2020·The Journal of Chemical Physics·H ZhangS Ninet
Jan 23, 2021·Physical Review Letters·Wan XuEugene Gregoryanz
Jan 30, 2021·Physical Review Letters·A RavasioT Vinci
Sep 21, 2011·Physical Review Letters·Chris J Pickard, R J Needs
Apr 28, 2009·Physical Review Letters·Chris J Pickard, R J Needs
Jun 12, 2012·Physical Review Letters·S NinetA M Saitta
Sep 17, 2009·Journal of the American Chemical Society·A Dominic FortesRichard J Needs
May 2, 2021·Proceedings of the National Academy of Sciences of the United States of America·Lewis J ConwayAndreas Hermann

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