Backbone NxH compounds at high pressures

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

doi:10.1063/1.4922051

Title: Backbone N_xH compounds at high pressures

Journal Article · Fri Jun 05 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4922051· OSTI ID:1335451

Goncharov, Alexander F. ^[1]; Holtgrewe, Nicholas ^[2]; Qian, Guangrui ^[3]; Hu, Chaohao ^[4]; Oganov, Artem R. ^[5]; Somayazulu, Maddury ^[6]; Stavrou, Elissaios ^[6]; Pickard, Chris J. ^[7]; Berlie, Adam ^[8]; Yen, Fei ^[8]; Mahmood, Mahmood ^[9]; Lobanov, Sergey S. ^[10]; Konopkova, Zuzana ^[11]; Prakapenka, Vitali B. ^[12]

Chinese Academy of Sciences (CAS), Anhui (China); Carnegie Institution of Washington, Washington, D.C. (United States); Univ. of Science and Technology of China, Hefei (China)
Carnegie Institution of Washington, Washington, D.C. (United States); Howard Univ., Washington, D.C. (United States)
State Univ. of New York, Stony Brook, NY (United States); Guilin Univ. of Electronic Technology, Guilin (China)
Guilin Univ. of Electronic Technology, Guilin (China)
Skolkovo Institute of Science and Technology, Moscow (Russia); State Univ. of New York, Stony Brook, NY (United States); Guilin Univ. of Electronic Technology, Guilin (China); Moscow Institute of Physics and Technology, Moscow Region (Russian Federation)
Carnegie Institution of Washington, Washington, D.C. (United States)
Univ. College London, London (United Kingdom)
Chinese Academy of Sciences (CAS), Anhui (China)
Howard Univ., Washington, D.C. (United States)
Carnegie Institution of Washington, Washington, D.C. (United States); V.S. Sobolev Institute of Geology and Mineralogy, Novosibirsk (Russia)
Deutsches Elektronen-Synchrotron (DESY) Photon Science, Hamburg (Germany)
Univ. of Chicago, Chicago, IL (United States)

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 above 10 GPa. However, we found that these N_xH (0.5<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. Lastly, 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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Research Organization:: Carnegie Institution of Washington, Washington, D.C. (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0002006; AC02-98CH10086; FG02-94ER14466

OSTI ID:: 1335451

Alternate ID(s):: OSTI ID: 1228626

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 21; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 34 works

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