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Goncharov AF, Holtgrewe N, Qian G, et al. Backbone NxH compounds at high pressures. J Chem Phys. 2015;142(21):214308doi: 10.1063/1.4922051.
Goncharov, A. F., Holtgrewe, N., Qian, G., Hu, C., Oganov, A. R., Somayazulu, M., Stavrou, E., Pickard, C. J., Berlie, A., Yen, F., Mahmood, M., Lobanov, S. S., Konôpková, Z., & Prakapenka, V. B. (2015). Backbone NxH compounds at high pressures. The Journal of chemical physics, 142(21), 214308. https://doi.org/10.1063/1.4922051
Goncharov, Alexander F, et al. "Backbone NxH compounds at high pressures." The Journal of chemical physics vol. 142,21 (2015): 214308. doi: https://doi.org/10.1063/1.4922051
Goncharov AF, Holtgrewe N, Qian G, Hu C, Oganov AR, Somayazulu M, Stavrou E, Pickard CJ, Berlie A, Yen F, Mahmood M, Lobanov SS, Konôpková Z, Prakapenka VB. Backbone NxH compounds at high pressures. J Chem Phys. 2015 Jun 07;142(21):214308. doi: 10.1063/1.4922051. PMID: 26049497.
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J Chem Phys. 2015 Jun 07;142(21):214308. doi: 10.1063/1.4922051.

Backbone NxH compounds at high pressures.

The Journal of chemical physics

Alexander F Goncharov, Nicholas Holtgrewe, Guangrui Qian, Chaohao Hu, Artem R Oganov, Maddury Somayazulu, Elissaios Stavrou, Chris J Pickard, Adam Berlie, Fei Yen, Mahmood Mahmood, Sergey S Lobanov, Zuzana Konôpková, Vitali B Prakapenka

Affiliations

  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, 350 Shushanghu Road, Hefei, Anhui 230031, China.
  2. Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road, Washington, D.C. 20015, USA.
  3. Department of Geosciences, State University of New York, Stony Brook, New York 11794-2100, USA.
  4. Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, China.
  5. Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 143026, Russia.
  6. University College London, Gower St., London WC1E 6BT, United Kingdom.
  7. Howard University, Washington, D.C. 20059, USA.
  8. DESY Photon Science, Notkestrasse 85, D-22607 Hamburg, Germany.
  9. Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, USA.

PMID: 26049497 DOI: 10.1063/1.4922051

Abstract

Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first-principles theoretical structure predictions to investigate mixtures of N2 and H2 up to 55 GPa. Our experiments show the formation of structurally complex van der Waals compounds [see also D. K. Spaulding et al., Nat. Commun. 5, 5739 (2014)] above 10 GPa. However, we found that these NxH (0.5 < x < 1.5) compounds transform abruptly to new oligomeric materials through barochemistry above 47 GPa and photochemistry at pressures as low as 10 GPa. These oligomeric compounds can be recovered to ambient pressure at T < 130 K, whereas at room temperature, they can be metastable on pressure release down to 3.5 GPa. Extensive theoretical calculations show that such oligomeric materials become thermodynamically more stable in comparison to mixtures of N2, H2, and NH3 above approximately 40 GPa. Our results suggest new pathways for synthesis of environmentally benign high energy-density materials. These materials could also exist as alternative planetary ices.

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