Synthesis and Stability of High-Energy-Density Niobium Nitrides under High-Pressure Conditions.

High-energy-density materials (HEDMs) are crucial in various applications, from energy storage to defense technologies. Transition metal polynitrides are promising candidates for HEDMs. Using single-crystal synchrotron X-ray diffraction, we investigated the crystal structures of niobium nitride, specifically NbN and NbN, under high-pressure conditions of up to 86 GPa.

A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation.

In this paper, we develop a model based on a second quantization-with anharmonic phonon scattering and the phonon Boltzmann transport equation-to study precise high-resolution nonequilibrium vibrational energy transfer (VET) under selective phonon excitation in cyclotrimethylene trinitramine. We simulate mid-infrared pump-probe spectroscopy and observe a prompt appearance (<1 ps) of broad-spectrum intensity, which agrees well with experimental data in the literature. The selective excitation of phonons at different frequencies reveals distinct VET pathways and the kinetic evolution of mode occupations as the system reaches a new equilibrium temperature.

High-pressure Synthesis of Cobalt Polynitrides: Unveiling Intriguing Crystal Structures and Nitridation Behavior.

In this study, we conduct extensive high-pressure experiments to investigate phase stability in the cobalt-nitrogen system. Through a combination of synthesis in a laser-heated diamond anvil cell, first-principles calculations, Raman spectroscopy, and single-crystal X-ray diffraction, we establish the stability fields of known high-pressure phases, hexagonal NiAs-type CoN, and marcasite-type CoN within the pressure range of 50-90 GPa. We synthesize and characterize previously unknown nitrides, CoN, Pnma-CoN and two polynitrides, CoN and CoN, within the pressure range of 90-120 GPa.

Single-Crystal Diffraction, Raman Spectroscopy, and Density Functional Theory of DTO [-(1,7-Dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino[1,2-][1,3,5]oxadiazin-8(4H)-ylidene)nitramide].

A combined experimental and modeling study of energetic compound -(1,7-dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino[1,2-][1,3,5]oxadiazin-8(4H)-ylidene)nitramide [CHNO, (DTO)] has been performed. We report its crystal structure, solid-phase heat of formation, and its vibrational and electronic structure obtained by single-crystal X-ray diffractometry, Raman spectroscopy, and density functional theory (DFT). DTO exhibits two adjoining six-membered rings, a triazine ring (CN) and an oxadiazine ring (CNO) ring containing two nitro functional groups and one nitroamino group.

Stabilization of pentazolate anions in the high-pressure compounds NaN and NaN and in the sodium pentazolate framework NaN·N.

Synthesis and characterization of nitrogen-rich materials is important for the design of novel high energy density materials due to extremely energetic low-order nitrogen-nitrogen bonds. The balance between the energy output and stability may be achieved if polynitrogen units are stabilized by resonance as in cyclo-N5- pentazolate salts. Here we demonstrate the synthesis of three oxygen-free pentazolate salts Na2N5, NaN5 and NaN5·N2 from sodium azide NaN3 and molecular nitrogen N2 at ∼50 GPa.