Ab initio studies of structural and mechanical properties of NH3, NO and
N2O hydrates
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.