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Ab initio studies of structural and mechanical properties of NH3, NO and N2O hydrates
  • +4
  • Ningru Sun,
  • Nianxiang Qiu,
  • Yanjun Li,
  • Siguang Li,
  • Longbin Yang,
  • Kan Luo,
  • Shiyu Du
Ningru Sun
Haerbin Engineering University
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Nianxiang Qiu
Ningbo Institute of Industrial Technology Chinese Academy of Sciences
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Yanjun Li
Haerbin Engineering University
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Siguang Li
Haerbin Engineering University
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Longbin Yang
Haerbin Engineering University
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Kan Luo
Ningbo Institute of Industrial Technology Chinese Academy of Sciences
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Shiyu Du
Chinese Academy of Sciences
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Abstract

The mechanical properties play a vital role in the stability and behavior of clathrate hydrate. In this work, the structural and mechanical properties of some nitride gas (NH3, NO and N2O) hydrates were investigated using density functional theory calculations. The equilibrium lattice structures for these hydrates were obtained. The full second-order elastic constants were then determined by energy–strain analyses and the polycrystalline elastic properties were also predicted. It is found that these three gas hydrates have high elastic isotropy, but their shear properties are significantly different. This study may lay a theoretical foundation for future research on the structural evolution of clathrate hydrates under a mechanical field.