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In the present work, an extensive and detailed theoretical investigation is reported on the thermomechanical, electronic and thermodynamic properties of zinc-blende (sphalerite, zb-ZnS) and rock-salt zinc sulfide (rs-ZnS) over a wide range of pressure, by means of ab initio Density Functional Theory, Gaussian type orbitals and the well known B3LYP functional. For the first time, vibrational frequencies, phonon dispersion relations, elasto-piezo-dielectric tensor, thermodynamic and thermomechanical properties of rs-ZnS were calculated with a consistent approach that allows a direct comparison with the low-pressure polymorph. Special attention was paid to the evaluation of the thermodynamic pressure-temperature stability of the mineral phases between 0-25 GPa and 0-800 K. The static (T = 0 K) bulk moduli of sphalerite and rock-salt ZnS were 72.63 (3) GPa and 84.39 (5) GPa, respectively. The phase transition in static conditions calculated from the equation of state was about 15.5 GPa, whereas the elastic constants data resulted in Ptrans = 14.6 GPa. At room temperature (300 K), the zb-rs transition occurs at 14.70 GPa and a negative Clapeyron slope (dP)/(dT) = 0.0023 was observed up to 800 K. The electronic band structure showed a direct band gap for zb-ZnS (Eg = 4.830 eV at equilibrium geometry), which became an indirect one by increasing pressure above 11 GPa. The results were found to be in good agreement with the available experimental and theoretical data, further extending the knowledge of important properties of zinc sulfide, in particular the thermomechanical ones of the rock-salt polymorph here extensively explored for the first time.Perovskite-like oxides AB'1/2B1/2O3 may experience different degrees of ordering of the B cations that can be varied by suitable synthesis conditions or post-synthesis treatment. In this work the earlier proposed statistical model of order-disorder phase transitions of B cations is extended to account for the effect of pressure. Depending on the composition, pressure is found to either increase or decrease the order-disorder phase transition temperature. The change in transition temperature due to pressure in many cases reaches several hundred kelvin at pressures accessible in the laboratory, which may significantly change the degree of atomic ordering. The work is intended to help in determining how pressure influences the degree of atomic ordering and to stimulate research into the effect of pressure on atomic order-disorder phase transitions in perovskites.Structural features and kinetics of the transition between ordered metastable b.c.c.-derived D03 and equilibrium f.c.c.-derived L12 phases of Fe-xGa alloys (x = 27.2% and 28.0%) have been analyzed by in situ real-time neutron diffraction during isothermal annealing in the temperature range 405-470°C. It has been revealed that the transition proceeds with alternation of the first- and second-order phase transformations according to a D03 → A2 → A1 → L12 scheme, where A2 and A1 are disordered b.c.c. and f.c.c. buy Apcin structures. Deformations of the crystal lattice that arise due to these transitions are determined. The kinetics of the L12 phase nucleation and growth were analyzed in the frame of the Johnson-Mehl-Avrami-Kolmogorov (JMAK) model; however, only the early stage of the D03 → L12 transition is well described by the JMAK equation. The value of the Avrami exponent corresponds to the constant growth rate of the new L12 phase and decreasing nucleation rate in the Fe-27.2Ga alloy and indicates the presence of pre-existing nucleation centres of the L12 phase in the Fe-28.0Ga alloy.Investigation into the temperature dependence of the mechanical behavior of ultra-coarse grained cemented carbide materials is highly demanded due to its service conditions of concurrent applied stress and high temperature. In the present study, based on the designed experiments and microstructural characterization combined with crystallographic analysis, the evolution of slip systems, motion and interaction of dislocations with temperature are quantified for the WC hard phase. Mechanisms are proposed for the formation of the sessile dislocations in the main slip systems at the room temperature and the glissile dislocations in the new slip systems activated at high temperatures. Furthermore, the correlation of the plastic strain and fracture toughness with the temperature-dependent slip activation, dislocation reaction and transformation is explained quantitatively. Enlightened by the present findings, potential approach to enhance the high-temperature strength of ultra-coarse cemented carbides based on WC strengthening was suggested.Crystal structures of six new salts of 2-methyl-5-nitroaniline with inorganic acids [(H2Me5NA)Br, (H2Me5NA)I, (H2Me5NA)NO3, (H2Me5NA)Cl, (H2Me5NA)HSO4 and (H2Me5NA)I3·0.5H2O] are determined by single-crystal X-ray diffraction. The most important hydrogen-bonding patterns are formed by the ammonio group and respective anions composing 1D or 2D networks. The patterns are analysed using the graph-set approach and mathematical interrelations between graph-set descriptors are shown for comparative purposes. Analysis of IR spectra enables the strength of hydrogen bonds in the crystals to be assessed. The frequency of N-H and O-H stretching vibrations and NH3 group libration indicates that the strongest hydrogen bonds are present in (H2Me5NA)HSO4, whereas the weakest ones occur in (H2Me5NA)I3·0.5H2O. Hirshfeld surface analysis reveals that apart from obvious N-H...anion hydrogen bonds, the molecules are also connected to each other by exclusive C-H...ONO2 interactions. The opposite occurs in the crystal structure of 2-methyl-4-nitroaniline salts, where a variety of ONO2...π(N)NO2 non-hydrogen bonding interactions are observed.There is intensive searching for superhard materials in both theoretical and experimental studies. Refractory and transition metal carbides are typical materials with high hardness. In this study, first-principles calculations were performed first to analyze the electronic structures and mechanical properties of the tungsten-carbide-based compounds. The results indicated that tungsten carbide could be hardened by alloying elements with high work functions to tailor the Fermi level and electron density. Guided by the calculations, a new type of tungsten carbide alloyed with Re was synthesized. The Young's modulus and hardness of the Re-alloyed tungsten carbide are increased by 31% and 44%, respectively, as compared with those of tungsten carbide. This study provides a new methodology to design superhard materials on a feasible electronic base using work function as a simple guiding parameter.