相关论文: Novel Potassium Polynitrides at High Pressures

First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…

The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here we report a hitherto unknown polymeric N$_2$H phase…

Polynitrogen molecules represent the ultimate high energy-density materials as they have a huge potential chemical energy originating from their high enthalpy. However, synthesis and storage of such compounds remain a big challenge because…

Manganese nitrides should be with amazing properties and promised application, because manganese atom is particular for its magnetism, valence states, high electron density, etc., and N atoms in compounds form different substructures. It is…

Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and…

The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…

Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…

Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich…

Sodium pentazolates NaN5 andNa2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion N5- is…

The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…

Ternary C_{x}N_{y}O_{z} compounds are actively researched as novel high energy density and ultrahard materials. Although some synthesis work has been performed at ambient conditions, very little is known about the high pressure chemistry of…

We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space…

Two new crystalline compounds, pentazole (N_{5}H) and ammonium pentazolate (NH_{4})(N_{5}), both featuring cyclo-{\rm N_{5}^{-}} are discovered using first principles evolutionary search of the nitrogen-rich portion of the hydro-nitrogen…

Exploring the chemistry of materials at high pressures has lead to the discovery of previously unknown exotic compounds. Here, we systematically search for all thermodynamically stable Sr-C compounds under pressure (up to 100 GPa) using the…

Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…

Polymers containing nitrogen have attracted much attention in connection with their application to high energy density materials (HEDMs), in which energy is inherent in the triple bond. It is an interesting question whether such polymerized…

Transition metal nitrides have been suggested to have both high hardness and good thermal stability with large potential application value, but so far stable superhard transition metal nitrides have not been synthesized. Here, with our…

High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…

Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…

How to stabilize nitrogen-rich high-energy-density molecules under conventional conditions is particularly important for the energy storage and conversion of such systems and has attracted extensive attention. In this work, our theoretical…