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author:

Yu, Tao (Yu, Tao.) [1] | Lai, Wei-Peng (Lai, Wei-Peng.) [2] | Liu, Ying-Zhe (Liu, Ying-Zhe.) [3] | Wu, Bo (Wu, Bo.) [4] (Scholars:吴波) | Ge, Zhong-Xue (Ge, Zhong-Xue.) [5] | Bu, Jian-Hua (Bu, Jian-Hua.) [6]

Indexed by:

EI Scopus SCIE

Abstract:

While polynitrogens are proposed to be the hyper rocket fuels, many of their properties in the solid states are unclear. Herein, we comprehensively investigated the thermodynamic and kinetic stabilities, polymorphs, and rocket performances of platonic and cubic gauche nitrogens, i.e. tetrahedral N-4, cubic N-8, platonic dodecahedral N-20 and cubic gauche nitrogen (cg-N), using the first-principles calculations. The results showed that the dissociation barrier of tetrahedral N-4 in the gas phase (>200 kJ mol(-1)) is high enough to keep stable. It would be a liquid monopropellant under slight external pressure or low temperature. The specific impulse (I-sp) of tetrahedral N-4 is comparable to that of liquid H-2/O-2, but it provides a density of 1.459 g cm(-3) with the body centered tetragonal packing. The conversion barrier of cubic N-8 in the gas phase (similar to 85 kJ mol(-1)) is marginal for stability. It may be a solid at ambient temperature, and its I-sp exceeds that of liquid H-2/O-2. The crystal density of cubic N-8 is 1.964 g cm(-3) with the rhombohedral centered hexagonal packing. The dissociation barrier for stability of platonic N-20 in the gas phase (similar to 25 kJ mol(-1)) is insufficient, however it possesses a lattice energy above 100 kJ mol(-1). Although the I-sp of platonic N-20 is as powerful as that of the liquid H-2/O-2, it has a crystal density of 2.132 g cm(-3) with the face centered cubic packing. For surface relaxation, cg-N is unstable at the ambient condition with a dissociation barrier of similar to 17 kJ mol(-1). While the I-sp of cg-N is less than those of platonic nitrogens, its effective impulse (I-ef) is the best due to an extremely high density of 3.401 g cm(-3). In respect of the thermodynamics, the enthalpies per atom of platonic nitrogens are always higher than those of cg-N and epsilon-N-2 from 0 to 100 GPa. (C) 2016 Elsevier B.V. All rights reserved.

Keyword:

High pressure Kinetics Polynitrogen Specific impulse Thermodynamics

Community:

  • [ 1 ] [Yu, Tao]Xian Modern Chem Res Inst, State Key Lab Fluorine & Nitrogen Chem, Xian 710065, Peoples R China
  • [ 2 ] [Lai, Wei-Peng]Xian Modern Chem Res Inst, State Key Lab Fluorine & Nitrogen Chem, Xian 710065, Peoples R China
  • [ 3 ] [Liu, Ying-Zhe]Xian Modern Chem Res Inst, State Key Lab Fluorine & Nitrogen Chem, Xian 710065, Peoples R China
  • [ 4 ] [Ge, Zhong-Xue]Xian Modern Chem Res Inst, State Key Lab Fluorine & Nitrogen Chem, Xian 710065, Peoples R China
  • [ 5 ] [Bu, Jian-Hua]Xian Modern Chem Res Inst, State Key Lab Fluorine & Nitrogen Chem, Xian 710065, Peoples R China
  • [ 6 ] [Yu, Tao]Fuzhou Univ, Sch Mat Sci & Engn, Fuzhou 350108, Peoples R China
  • [ 7 ] [Wu, Bo]Fuzhou Univ, Sch Mat Sci & Engn, Fuzhou 350108, Peoples R China

Reprint 's Address:

  • 尉涛

    [Yu, Tao]Xian Modern Chem Res Inst, State Key Lab Fluorine & Nitrogen Chem, Xian 710065, Peoples R China

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Source :

COMPUTATIONAL MATERIALS SCIENCE

ISSN: 0927-0256

Year: 2016

Volume: 123

Page: 31-39

2 . 2 9 2

JCR@2016

3 . 1 0 0

JCR@2023

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:324

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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