Electrophysical properties of calcium at high pressures and temperatures

Electrical resistivity of two crystal phases of shock-compressed calcium and its melt was measured in a range of high pressures (10–50 GPa) and temperatures (800–1600 K). The thermodynamic equilibrium curves were constructed for different calcium phases and the shape of Hugoniot adiabat was determined in the region where it intersects the equilibrium curves. It is shown that sharp kinks observed earlier in the Hugoniot adiabat in shock experiments were caused not by the jumplike electronic transitions but by the intersections of the adiabat and the phase-equilibrium and melting curves. The electronic spectra of the calcium crystal phases were calculated using the electron-density functional method; the computational results are used to explain the observed behavior of the Ca resistivity under compression.     

The influence of high pressures on structure and properties of silicon nitride

Abstract

Silicon nitride as a material with both small coefficient of thermal expansion and high oxidation resistance has long attracted the attention of specialists in various fields of science and technology'. Covalent bonding in this compound is the reason for the use of high temperature sintering.     

Changes in the crystalline structure of chlorpropamide at high pressures and temperatures

The crystalline structure of chlorpropamide is studied by the X-ray diffraction method at high pressures up to 4.2 GPa and in the temperature range 300–450 K. At normal pressure and upon heating to its melting point T = 396 K no phase transitions are found in chlorpropamide. When the initial α form of chlorpropamide is recrystallized, the appearance of a polymorphic ε phase is observed. After recrystallization, the high pressure effect causes partial amorphization of chlorpropamide at pressures of P ～ 3 GPa. Baric and temperature coefficients are obtained for the α and ε forms of chlorpropamide.     

高温高压下闪锌矿相GaN结构和热力学特性的分子动力学研究

利用分子动力学方法和Buckingham经验势模型对重要半导体材料GaN立方闪锌矿相的晶格常数、相变压力(从闪锌矿到岩盐结构)、热膨胀、等温体模量、定压热容等结构和热力学特性在300—3000K的温度范围和0—65GPa的压力范围内进行了研究.研究表明，闪锌矿相GaN常态下的结构和热力学参数的模拟结果与实验数据及其他理论结果相符.同时在所选作用势模型可靠性检验的基础上，对等温体模量、定压热容诸非谐性参量在高温高压下的热力学行为进行了预测.所得结果在材料科学等领域的研究中具有一定的应用背景和参考价值. 关键词： GaN Buckingham势 分子动力学模拟 高温高压     

Effect of deuterium on phase transformations in fullerenes at high temperatures and high pressures

The effect deuterium has on phase transformations is studied for amorphous and crystalline fullerenes C₆₀ and C₇₀ at high temperatures of up to 1300°C and high pressures (2–8 GPa). Amorphous fullerene phases are obtained via long grinding in a planetary mill. Structure is studied by means of neutron diffraction. In all cases, amorphous graphite (nanographite) forms in the temperature range of 800–1100°C. This material has different diffraction spectra distinguished by the heights of the halos observed on the graphite diffraction maxima and their relative intensities. These spectra (the structure of nanographite) are affected by preliminary amorphization, the number of carbon atoms in the fullerenes (C60 or C70), and the introduction of deuterium atoms. The different spectra of amorphous (disordered) graphite testify to its varying structure.     

Effect of carbon materials on the graphite-diamond phase transition at high pressures and temperatures

Experimental data are used in an attempt to unravel the mechanism underlying the effect of modification of a graphite blend by fullerenes on the diamond synthesis at high pressures and temperatures in the presence of metal catalysts. Diamonds have been synthesized under different conditions in a wide range of temperatures and at different pressures, and the effects of blend modification by fullerenes and by addition of natural microcrystalline diamonds to a blend on the diamond synthesis at high pressures and temperatures have been compared.     

Structural phase transition and elastic properties of thorium pnictides at high pressure

In the present paper we have pointed out the weaknesses of the approach by Aynyas et al [1] to study the structural phase transition and elastic properties of thorium pnictides. The calculated values of phase transition pressure and other elastic properties using the realistic and actual approach are also given and compared with the experimental and previous theoretical work.      

Electron transport properties of lithium and phase transitions at high pressures

The electric resistivity and thermopower of lithium have been precisely measured at high pressures (up to 8 GPa) and temperatures from room temperature to 100°C. Transition to the fcc phase of lithium has been analyzed. The hysteresis of the direct and inverse transitions is 0.3 GPa at room temperature, decreases slightly with an increase in the temperature, and is almost independent of the prehistory of the sample. The phase transition line on the P-T diagram has a positive slope of dP/dT = 0.03 GPa/K. It is assumed that the fcc phase of lithium, which is stable at a high pressure, can appear for kinetic regions from the 9R phase, which is intermediate in energy between the bcc and fcc modifications.     

Thermodynamic properties of the alkali metals at high temperatures and high pressures using mean-field potential model

We have carried out theoretical calculations for the thermodynamic properties of alkali metals at high temperatures and pressures. In the present study, we have used recently proposed mean-field potential (MFP) model of Wang and Li for evaluating the vibrational contribution to the total free energy. The recently proposed local pseudopotential of Filohais et al. is used to construct mean-field potential in terms of the total energy-volume relation. We have calculated static and shock compressions, bulk moduli (B_T and B_S), thermal expansion, specific heats (C_P and C_V), anharmonic contribution to the specific heat , enthalpy (E_H) and temperature along shock Hugoniot. We find that our computed results (except for C_P and C_V) are in good agreement with experiments as well as comparable with those generated by using first principles methods and other theoretical models. The present study indicates that in comparison with other theoretical models the present model is computationally simple, physically transparent and reliable to study the thermodynamic properties in the high pressures and high temperatures environment.     

Molecular dynamics simulation of thermodynamic properties of NaCl at high pressures and temperatures

The expansivity, constant-pressure heat capacity, and isothermal bulk modulus of sodium chloride (NaCl) have been obtained by using molecular dynamics method. The calculated thermodynamic parameters are found to be in agreement with the available experimental data. At an extended temperature and pressure ranges, these parameters have also been predicted. The thermodynamic properties of NaCl are summarized in the pressure 0-500 kbar ranges and the temperature up to 1000 K.     

A new boron nitride phase diagram and chemical interaction in the B-N system at high pressures

Abstract

The analysis of the experimental data on the interaction of boron and its compounds with ammonia, nitrogen and hydrazine at 0.5–8.0 GPa and 600 to 1600 K was carried out in the frame of the new conception of phase p, T-diagram for the boron nitride. The results obtained show that in the E-N system an alternative metastable behavior of the forming boron nitride is observed in a wide p,T-range. And a considerable amount of the data obtained cannot be explained on the basis of the generally accepted view on the EN polymorphism.     

Thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure at high pressures and temperatures

The thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure were estimated by using the constant temperature and pressure molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction at high pressures and temperatures. It is shown that the calculated thermodynamic parameters including linear thermal expansion coefficient, isothermal bulk modulus and its pressure derivative are in good agreement with the available experimental data and the latest theoretical results. At an extended pressure and temperature ranges, linear thermal expansion coefficient and isothermal bulk modus have also been predicted. The thermodynamic properties of ZnO with NaCl-type cubic structure are summarized in the pressure 0–150 GPa ranges and the temperature up to 3000 K.     

Structural phase transition of ScSb and YSb with a NaCl-type structure at high pressures

By use of synchrotron radiation, powder X-ray diffraction of ScSb and YSb with a NaCl-type structure has been studied up to 45 GPa at room temperature. A first-order phase transition from the NaCl-type (B1) to a CsCl-type structure (B2) began to occur at around 28 GPa for ScSb and at around 26 GPa for YSb. Crystal data of the high-pressure phase of both antimonides are obtained. The high-pressure structural behavior of ScSb and YSb is similar to that of heavier LnSb (Ln=Dy-Lu). The B1-B2 transition for ScSb and YSb can be understood according to the rigid sphere model. The bulk moduli of ScSb and YSb are about 58 GPa at ambient pressure.     

高温高压气体的状态方程与热力学性质

本文根据高温高压下气体分子要压缩的观点出发,提出了一个简单实用的高温高压气体状态方程,并用以研究和计算气体在高温高压下的热力学函数与性质.     

Phase transition of ZnS at high pressures and temperatures

The high-pressure behaviour of zinc sulphide, ZnS, has been investigated, using an in situ X-ray powder diffraction technique in a diamond anvil cell, at pressures and temperatures up to 35 GPa and 1000 K, respectively. The pressure-induced phase transition from a zincblende (B3) to a rocksalt (B1) structure was observed. This transition occurred at 13.4 GPa and at room temperature, and a negative dependence on temperature for this transition was confirmed. The transition boundary was determined to be P (GPa) = 14.4 ? 0.0033 × T (K).     

Velocity of deflagration combustion at high pressures and temperatures

The article presents additional calculated data on combustion velocity for typical gas mixtures at pressures up to 6000 atm and temperatures up to 4000 K. It was determined that combustion velocity is mainly influenced by initial temperature, and the dependence on pressure is rather low. For fuel-oxygen and air-fuel mixtures in three-dimensional space (pressure-temperature-velocity of deflagration combustion), we have found a single surface of combustion velocities and continuous dependence of flame velocity on initial conditions.     

Raman spectra of phase a at various pressures and temperatures

Variations of the Raman spectra of phase A (Mg₇Si₂O₁₄H₆) were investigated up to about 400 kbar at room temperature and in the range 80–853 K at atmospheric pressure. Phase A appears to undergo a reversible phase transition around 180 kbar at room temperature, and it becomes amorphous above 813 K at atmospheric pressure. The Raman frequencies of the two strong OH bands of phase A decrease linearly with increasing pressure, but increase non-linearly with increasing temperature. The frequencies of the other Raman bands of phase A increase non-linearly with increasing pressure but decrease both linearly and non-linearly with increasing temperature within the experimental uncertainties and the range investigated. The trends of the pressure and temperature effects on the Raman frequencies of phase A parallel those observed in the hydrous β-phase, but nonlinear behaviour was not observed in the latter.     

高压下钒的结构相变及熔化温度的第一性原理计算

本文基于第一性原理的密度泛函理论（DFT）和密度泛函微扰理论（DFPT）,优化计算出金属钒在不同压强下的晶体结构,以此来说明其发生的结构相变。最后利用晶体结构和能量的关系,直接导出钒在不同压强下的熔化温度。计算结果都与已有的结果进行了比较。     

Phase equilibria of multicomponent mineral systems at high pressures and high temperatures

Abstract

The substance of the Earth's upper mantle was essentially differentiated in the course of deep-seated magmatic processes. It is for the most part formed by peridotitic as well as pyroxenitic and eclogitic The most deep-seated ones pertain to the garnet-peridotitic facies. Liquidus phase relations between the minerals of primary garnet lherzolite (compositional estimations are given in Refs. 1–3) account for the regularities of the formation, evolution, crystallization of multicomponent silicate magmatic melts and petrogenesis of garnet-peridotitic mantle rocks.     

Soliton microdynamics and thermal conductivity of uranium nitride at high temperatures

The microdynamics of soliton waves and localized modes of nonlinear vibrations of the acoustic and optical types in uranium nitride has been investigated. It has been shown that, with an increase in the excitation energy in the spectral gap between the bands of optical and acoustic phonons, the energies of solitons increase, whereas the energies of local modes decrease. The previously experimentally observed unidentified quasi-resonant features, which shift in the gap with variations in the temperature, can represent the revealed soliton waves and local modes. The microdynamics of heat conduction of uranium nitride has been studied for the stochastic generation of soliton waves and local modes in the case of spatially distant energy absorption. The thermal conductivity coefficient determined from the temperature gradient and the absorbed energy flux insignificantly exceeds the experimentally observed values, which are decreased because of the presence of structural defects of different types in the material.