Ternary inorganic compounds containing carbon, nitrogen, and oxygen at high pressures

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 of C_{x}N_{y}O_{z} compounds. In this work, first principles variable-composition evolutionary structure prediction calculations are performed with the goal of discovering novel mixed C_{x}N_{y}O_{z} materials at ambient and high pressure conditions. By systematically searching ternary variable composition crystalline materials, the full ternary phase diagram is constructed in the range of pressures from 0 to 100 GPa. The search finds the C_{2}N_{2}O crystal containing extended covalent network of C, N, and O atoms, having space group symmetry Cmc2_{1}, and stable above just 10 GPa. Several other novel metastable (CO)_{x}-(N)_{y} crystalline compounds discovered during the search, including two polymorphs of C_{2}NO_{2} and two polymorphs of C_{3}N_{2}O_{3} crystals are found to be energetically favorable compared to polymeric carbon monoxide (CO) and nitrogen. Predicted new compounds are characterized by their Raman spectra and equations of state

Pentazole and Ammonium Pentazolate: Crystalline Hydro-Nitrogens at High Pressure

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 binary phase diagram (N_{x}H_{y}, x\geqy) at high pressures. Both crystals consist of the pentazolate N_{5}^{-} anion and ammonium NH_{4}^{+} or hydrogen H^{+} cations. These two crystals are predicted to be thermodynamically stable at pressures above 30 GPa for (NH_{4})(N_{5}) and 50 GPa for pentazole N_{5}H. The chemical transformation of ammonium azide (NH_{4})(N_{3}) mixed with di-nitrogen (N_{2}) to ammonium pentazolate (NH_{4})(N_{5}) is predicted to become energetically favorable above 12.5 GPa. To assist in identification of newly synthesized compounds in future experiments, the Raman spectra of both crystals are calculated and mode assignments are made as a function of pressure up to 75 GPa

Novel Potassium Polynitrides at High Pressures

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 at high pressures and one of them, CsN_{5} has been recently synthesized. In this work, various potassium polynitrides are investigated using first-principles crystal structure search methods. Several novel molecular crystals consisting of N_{4} chains, N_{5} rings, and N_{6} rings stable at high pressures are discovered. In addition, an unusual nitrogen-rich metallic crystal with stoichiometry K_{2}N_{16} consisting of a planar two-dimensional extended network of nitrogen atoms arranged in fused eighteen atom rings is found to be stable above 70 GPa. An appreciable electron transfer from K to N atoms is responsible for the appearance of unexpected chemical bonding in these crystals. The thermodynamic stability and high pressure phase diagram is constructed. The electronic and vibrational properties of the layered polynitrogen K_{2}N_{16} compound are investigated, and the pressure-dependent IR-spectrum is obtained to assist in experimental discovery of this new high-nitrogen content material

Novel Rubidium Poly-Nitrogen Materials at High Pressure

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 compounds of high nitrogen content, RbN_{5}, RbN_{2}, and Rb_{4}N_{6}, are discovered. Rubidium pentazolate (RbN5) becomes thermodynamically stable at pressures above \unit[30]{GPa}. The charge transfer from Rb to N atoms enables aromaticity in cyclo-N_{^{_{5}}}^{-} while increasing the ionic bonding in the crystal. Rubidium pentazolate can be synthesized by compressing rubidium azide (RbN3) and nitrogen (N2) precursors above \unit[9.42]{GPa}, and its experimental discovery is aided by calculating the Raman spectrum and identifying the features attributed to N_{^{_{5}}}^{-} modes. The two other interesting compounds, RbN2 containing infinitely-long single-bonded nitrogen chains, and Rb_{4}N_{6} consisting of single-bonded N_{6} hexazine rings, become thermodynamically stable at pressures exceeding \unit[60]{GPa}. In addition to the compounds with high nitrogen content, Rb_{3}N_{3}, a new compound with 1:1 RbN stoichiometry containing bent N_{3} azides is found to exist at high pressures

Individual health students and negative factors affecting it

The health of modern students is formed by integration physical, sanitary and hygienic culture. Nonobservance of the simple principles of a healthy lifestyle conducts to numerous diseases and health deteriorationЗдоровье современной студенческой молодежи формируется путем слияния физической и санитарно-гигиенической культуры. Несоблюдение простых принципов здорового образа жизни ведет к многочисленным болезням и ухудшению здоровь

Tin-selenium compounds at ambient and high pressures

SnxSey crystalline compounds consisting of Sn and Se atoms of varying composition are systematically investigated at pressures from 0 to 100 GPa using the first-principles evolutionary crystal structure search method based on density functional theory (DFT). All known experimental phases of SnSe and SnSe2 are found without any prior input. A second order polymorphic phase transition from SnSe-Pnma phase to SnSe-Cmcm phase is predicted at 2.5 GPa. Initially being semiconducting, this phase becomes metallic at 7.3 GPa. Upon further increase of pressure up to 36.6 GPa, SnSe-Cmcm phase is transformed to CsCl-type SnSe-Pm3m phase, which remains stable at even higher pressures. A metallic compound with different stoichiometry, Sn3Se4-I43d, is found to be thermodynamically stable from 18 GPa to 70 GPa. Known semiconductor tin diselenide SnSe2-P3m1 phase is found to be thermodynamically stable from ambient pressure up to 18 GPa. Initially being semiconducting, it experiences metalization at pressures above 8 GPa

Spatially localized solutions of the Hammerstein equation with sigmoid type of nonlinearity

We study the existence of fixed points to a parameterized Hammerstein operator Hβ, β∈(0,∞], with sigmoid type of nonlinearity. The parameter β<∞ indicates the steepness of the slope of a nonlinear smooth sigmoid function and the limit case β=∞ corresponds to a discontinuous unit step function. We prove that spatially localized solutions to the fixed point problem for large β exist and can be approximated by the fixed points of H∞. These results are of a high importance in biological applications where one often approximates the smooth sigmoid by discontinuous unit step function. Moreover, in order to achieve even better approximation than a solution of the limit problem, we employ the iterative method that has several advantages compared to other existing methods. For example, this method can be used to construct non-isolated homoclinic orbit of a Hamiltonian system of equations. We illustrate the results and advantages of the numerical method for stationary versions of the FitzHugh–Nagumo reaction–diffusion equation and a neural field model