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Journal of Materials Science

, Volume 55, Issue 1, pp 237–249 | Cite as

First-principle study and Hirshfeld surface analysis on the effect of H2O, NH3 and H2S on structural, electronic, elastic, optical and thermodynamic properties of a novel high-energy crystal 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide

  • Qiong WuEmail author
  • Mingquan Li
  • Qinnan Hu
  • Zewu Zhang
  • Weihua Zhu
Computation & theory
  • 14 Downloads

Abstract

2,4,6-Triamino-5-nitropyrimidine-1,3-dioxide (ICM-102) is a new high-energy crystal which has outstanding combination of performance, effects of three common small molecules H2O, NH3 and H2S on its molecular, crystal and electronic structures, and elastic, optical and thermodynamic properties of the compound were studied by the first-principle calculation and Hirshfeld surface analysis in this work. The results showed that H2O, NH3 and H2S do have significant effects on the structure and property of ICM-102, and different molecules made various influence on all kinds of properties. The low-sensitivity feature of ICM-102 was confirmed, and H2O molecule was found to further increase the stability of ICM-102 crystal obviously by enriching different kinds of close contacts. While the stabilization effect of NH3 and H2S on the ICM-102 was weaker than that of H2O and H2O also improved the density, stiffness, fracture strength and ductility, absorption to purple, blue, green and yellow lights, and thermodynamics parameters of ICM-102, but it decreased the band gap, anisotropy, plasticity, absorption to near ultraviolet and orange, red and infrared lights, and dielectric constant. However, different to H2O, NH3 and H2S reduced stiffness, fracture strength and ductility but increased the band gap of ICM-102. Besides, H2S was found to completely eliminate the region where light cannot be transmitted in the solid crystal ICM-102. This study may be helpful for using small molecules to stabilize the structure and adjust the property of energetic materials.

Notes

Acknowledgements

The present work was supported by the Natural Science Foundation of Jiangsu (BK20170761, BK20160774), the Natural Science Foundation of Nanjing Institute of Technology (JCYJ201806, CKJA201603), the Jiangsu Key Laboratory Opening Project of Advanced Structural Materials and Application Technology (ASMA201707), Outstanding Scientific and Technological Innovation Team in Colleges and Universities of Jiangsu Province, and Jiangsu Overseas Visiting Scholar Program for University Prominent Young and Middle-aged Teachers and Presidents.

Compliance with ethical standards

Conflict of interest

The authors declare no conflicts of interest.

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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of Materials Science and EngineeringNanjing Institute of TechnologyNanjingChina
  2. 2.Jiangsu Key Laboratory of Advanced Structural Materials and Application TechnologyNanjingChina
  3. 3.Institute for Computation in Molecular and Materials Science and Department of ChemistryNanjing University of Science and TechnologyNanjingChina

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