Negative linear compressibility and structural phase transition in energetic silver azide under pressure: A first principles study

High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

“…Recently, the structural phase transition and negative linear compressibility has been observed in energetic silver azide along the a-direction as a function of pressure. 51 For TKX-50, the lattice constants a, b and c are reduced by 0.06, 1.17 and 0.39, respectively at 10 GPa, which indicates that the compressibility along the baxis is much greater than that of the a and c-axes. The low compressibility of the a-axis is due to strong interactions between molecules as the intermolecular distances are shorter in the a-direction compared to other axes.…”

Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN6, X = Ca, Sr and Ba): a first-principles study

“…In recent years, alkaline earth metal N-rich compounds have been theoretically predicted with important research significance as high energy-density materials under high pressure. Compared with alkali metals (Li, 23 K, 24 Na, 25 Rb 26 and Cs 27 ), alkaline earth metals (Mg, 17 Be, 28 Ca, 19 Sr 29 and Ba 30 ) and transition metals (Sc, 31 Fe, 32 Zn, 33 Ag 34 and Ir 35 ) has more valence electrons than alkali metals, which are easier to improve the diversity of polymerized nitrogen forms. We have summarized the pressure ranges that exist the stable structures of alkali metals, alkaline earth metals and transition metals, in the Table S1 in ESI.…”