Related papers: Novel Rubidium Poly-Nitrogen Materials at High Pre…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
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…
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 structures of compressed rubidium polyhydrides, RbHn with n>1, and their evolution under pressure are studied using density functional theory calculations. These phases, which start to stabilize at only P=2 GPa, consist of Rb+ cations…
Silver pentazolate, a high energy density compound containing cyclo-N5- anion, has recently been synthesized at ambient conditions. However, due to high sensitivity to irradiation, its crystal structure has not been determined. In this…
We proposed a new method for synthesis of metal polyhydrides via high-pressure thermal decomposition of corresponding amidoboranes in diamond anvil cells. Within this approach, we synthesized molecular semiconducting cesium ($\textit…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and…
Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…
The current search for room-temperature superconductivity is inspired by the unique properties of the electron-phonon interaction in metal superhydrides. Encouraged by the recently found highest-$T_C$ superconductor fcc-$LaH_{10}$, here we…
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…
Here we report the synthesis of metallic, ultraincompressible (bulk modulus $K_{0}$ = 428(10) GPa) and very hard (nanoindentation hardness 36.7(8) GPa) rhenium (V) nitride pernitride Re$_{2}$(N$_{2}$)N$_{2}$. While the empirical chemical…
The complete set of structural parameters of the new series of compounds NiNb$_{2-x}$V$_x$O$_6$ ($0\leq x \leq 2$) with the unusual columbite-type structure is presented here. In the samples containing vanadium, this crystalline structure…
Ordered intermetallics are long believed to be the final products of the aging of U-Nb solid solutions at low temperatures, a crucial property for the practical applications of this alloy in engineering and industry. However, such…
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…
Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
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…
Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical…
The stability of different stoichiometric H$_n$Br ($n$=1-7) compounds under pressure are extensively studied using density functional theory calculations. Five new energetically stable stoichiometries of H$_2$Br, H$_3$Br, H$_4$Br, H$_5$Br,…