dushiyu@nimte.ac.cn
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.
KEYWORDS
DFT, clathrate hydrates, mechanical properties, elastic modulus