Thanks to the development of experimental high-pressure techniques and methods for
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …

The structure prediction at the atomic level is emerging as a state-of-the-art approach to
accelerate the functionality-driven discovery of materials. By combining the global swarm …

Polymeric nitrogen, stabilized by compressing pure molecular nitrogen, has yet to be
recovered to ambient conditions, precluding its application as a high-energy density …

The search for stable polymeric nitrogen and polynitrogen compounds has attracted great
attention due to their potential applications as high-energy-density materials. Here we report …

Nowadays, some new materials with high-energy as well as a certain stability are emerging
as the novel energetic materials (EMs), such as all-nitrogen energetic ionic compounds …

Pressure, a fundamental thermodynamic variable, can generate two essential effects on
materials. First, pressure can create new high-pressure phases via modification of the …

Although the potential of polynitrogen as a high-energy density material (HEDM) has
attracted attention, the difficulty of preserving polynitrogen thwarts attempts to discover …

Polynitrogen molecules are attractive for high-energy-density materials due to energy stored
in nitrogen–nitrogen bonds; however, it remains challenging to find energy-efficient synthetic …

Nitride materials are of considerable interest due to their fundamental importance and
practical applications. However, synthesis of transition metal nitrides often requires extreme …

Stable structures and stoichiometries of binary Mg–N compounds are explored at pressures
from ambient up to 300 GPa using ab initio evolutionary simulations. In addition to Mg3N2 …