Molecular dynamics study for the melting curve of MgO at high pressure

Shell-model molecular dynamics method is used to study the melting temperatures of MgO at elevated temperatures and high pressures using interaction potentials. Equations of state for MgO simulated by molecular dynamics are in good agreement with available experimental data. The pressure dependence of the melting curve of MgO has been calculated. The surface melting and superheating are considered in the correction of experimental data and the calculated values, respectively. The results of corrections are compared with those of previous work. The corrected melting temperature of MgO is consistent with corrected experimental measurements. The melting temperature of MgO up to 140GPa is calculated.     

Thermodynamic properties of ZnSe under pressure and with variation in temperature

The thermodynamic properties of Zn Se are obtained by using quasi-harmonic Debye model embedded in Gibbscode for pressure range 0–10 GPa and for temperature range 0–1000 K. Helmholtz free energy, internal energy, entropy,Debye temperature, and specific heat are calculated. The thermal expansion coefficient along with Gruneisen parameter are also calculated at room temperature for the pressure range. It is found that internal energy is pressure dependent at low temperature, whereas entropy and Helmholtz free energy are pressure sensitive at high temperature. At ambient conditions,the obtained results are found to be in close agreement to available theoretical and experimental data.     

Anomalous Pressure Behavior of N-Cluster Emissions in GaAs0.973Sb0.022N0.005

Photoluminescence of GaAs0.973Sb0.022N0.005 is investigated at different temperatures and pressures. Both the alloy band edge and the N-related emissions, which show different temperature and pressure dependences, are observed. The pressure coefficients obtained in the pressure range 0-1.4GPa for the band edge and N-related emissions are 67 and 45meV/GPa, respectively. The N-related emissions shift to a higher energy in the lower pressure range and then begin to redshift at about 8.5GPa. This redshift is possibly caused by the increase of the X-valley component in the N-related states with increasing pressure.     

Mechanical and thermodynamic properties of cubic YH_2 under high pressure:Prediction from first-principles study

First-principles calculations are used to investigate the mechanical and thermodynamic properties of cubic YH2 at different pressures and temperatures. The generalized gradient approximation （GGA） with Perdew-Burke-Ernzerhof （PBE） method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a and bulk modulus B are in good accordance with the available experimental values. According to the Born-Huang criteria for mechanical stability, elastic constants are calculated from the strain-induced stress method in a pressure range from 0 to 67.1 GPa. Isotropic wave velocities and sound velocities are discussed in detail. It is found that the Debye temperature decreases monotonically with the increase of pressure and that YH2 has low anisotropy in both longitudinal and shear-wave velocities. The calculated elastic anisotropic factors indicate that YH2 has low anisotropy at zero pressure and that its elastic anisotropy increases as pressure increases. Through the quasi-harmonic Debye model, in which phononic effects are considered, the thermodynamic properties of YH2, such as the relations of （V-Vo）/Vo to the temperature and the pressure, the dependences of heat capacity Cv and thermal expansion coefficient a on temperature and pressure ranging from 0 to 2400 K and from 0 to 65 GPa, respectively, are also discussed.     

INFLUENCE OF HIGH PRESSURE ON EMISSION SPECTRA AND CRYSTAL FIELD STRENGTH FOR Eu3+ IN GdOBr

The emission spectra of the Eu³⁺ion in GdOBr∶Eu³⁺ were measured in the range of pressure from 0 GPa to 12.4 GPa. The energy level schemes establis hed from the spectra show that the splittings of the ⁷F₁,⁷F₃ and ⁵D₁ multiplets decrease obviously with increasing pressure. The crystal-field parameters B^k_q and the crystal-field strength parameter S versusB^k_q were determined at different pressures. With pressurization S reduces and theJ-mixings of the state functions for the Eu³⁺ ion decrease, which is in agreement with the decrease of the multiplet splittings. This shows that for Eu³⁺ in REOX∶Eu³⁺ the diminution of the crystal-field strength with pressure, the authenticity of which is under suspicion for several years, is certain.     

First-principles investigation on the elastic stability and thermodynamic properties of Ti2SC

Using Vanderbilt-type plane-wave ultrasoft pseudopotentials within the generalized gradient approximation（GGA） in the frame of density functional theory（DFT）,we have investigated the crystal structures,elastic,and thermodynamic properties for Ti2SC under high temperature and high pressure.The calculated pressure dependence of the lattice volume is in excellent agreement with the experimental results.The calculated structural parameter of the Ti atom experienced a subtle increase with applied pressures and the increase suspended under higher pressures.The elastic constants calculations demonstrated that the crystal lattice is still stable up to 200 GPa.Investigations on the elastic properties show that the c axis is stiffer than the a axis,which is consistent with the larger longitudinal elastic constants（C 33,C 11） relative to transverse ones（C 44,C 12,C 13）.Study on Poisson＇s ratio confirmed that the higher ionic or weaker covalent contribution in intra-atomic bonding for Ti2SC should be assumed and the nature of ionic increased with pressure.The ratio（B/G） of bulk（B） and shear（G） moduli as well as B/C 44 demonstrated the brittleness of Ti2SC at ambient conditions and the brittleness decreased with pressure.Moreover,the isothermal and adiabatic bulk moduli displayed opposite temperature dependence under different pressures.Again,we observed that the Debye temperature and Gru篓neisen parameter show weak temperature dependence relative to the thermal expansion coefficient,entropy,and heat capacity,from which the pressure effects are clearly seen.     

First-principles investigation on the elastic stability and thermodynamic properties of Ti₂SC

Using Vanderbilt-type plane-wave ultrasoft pseudopotentials within the generalized gradient approximation(GGA) in the frame of density functional theory(DFT),we have investigated the crystal structures,elastic,and thermodynamic properties for Ti2SC under high temperature and high pressure.The calculated pressure dependence of the lattice volume is in excellent agreement with the experimental results.The calculated structural parameter of the Ti atom experienced a subtle increase with applied pressures and the increase suspended under higher pressures.The elastic constants calculations demonstrated that the crystal lattice is still stable up to 200 GPa.Investigations on the elastic properties show that the c axis is stiffer than the a axis,which is consistent with the larger longitudinal elastic constants(C 33,C 11) relative to transverse ones(C 44,C 12,C 13).Study on Poisson’s ratio confirmed that the higher ionic or weaker covalent contribution in intra-atomic bonding for Ti2SC should be assumed and the nature of ionic increased with pressure.The ratio(B/G) of bulk(B) and shear(G) moduli as well as B/C 44 demonstrated the brittleness of Ti2SC at ambient conditions and the brittleness decreased with pressure.Moreover,the isothermal and adiabatic bulk moduli displayed opposite temperature dependence under different pressures.Again,we observed that the Debye temperature and Gru¨neisen parameter show weak temperature dependence relative to the thermal expansion coefficient,entropy,and heat capacity,from which the pressure effects are clearly seen.     

Electrical Conductivity of Synthetic Quartz Crystals at High Temperature and Pressure from Complex Impedance Measurements

An electrical conductivity measurement system under high-pressure conditions with a multi-anvil high-pressure apparatus by an ac complex impedance method was set up.With this system,we have successfully measured the electrical conductivity of synthetic quartz under pressure up to approximately 1.0GPa in the temperature range 661-987K.The values of electrical conductivity decrease with the increasing pressure and increase with the increasing temperature.The activation enthalpies for the α-quartz crystals are 1.10-1.28eV.The electrical conductivity of α-quartz is ionic,with Na ions moving in channels parallel to the c-axis being the predominant current carrier.     

Energy Gap and Electron Effective Mass in Chlorine Halide Superconductor at High Pressure

Dependences of the order parameter （ A ） and the electron effective mass （me^＊） on the temperature for the chlorine halide superconductor are determined in the present work. The high values of the pressure （p1 = 320 GPa andp2 = 360 GPa）, for which the critical temperature is equal to [Tc]m = 30.6 K and [Tc]p2 = 41.5 K, are taken into consideration. It is found that the dependence of the order parameter on the temperature deviates from the predictions of the classical Bardeen-Cooper-Schrieffer theory, due to the existence of the significant strong- coupling and retardation effects. The values of the order parameter, for the temperature close to zero Kelvin, are equal to [A（0）]p1 = 4.89 meV and [A（0）]p2 = 6.82 meV. The obtained results allowed next to calculate the dimensionless ratio R△ = 2A（O）/kBTc, which is equal to 3.71 and 3.81 in respect to pl and p2. In the last step, it is proven that the electron effective mass is weakly dependent on the temperature in the area of the existence of the superconducting state and reaches its maximum at the critical temperature. For the considered values of the max ＊ max pressure, we obtain [me^＊]pl^max = 1.69me and [me^＊]p2^max =1.78me, where the symbol me denotes the electron band mass.     

Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

The phase transition of gallium phosphide (GaP) from zinc-blende (ZB) to a rocksalt (RS) structure is investigated by the plane-wave pseudopotential density functional theory (DFT). Lattice constant a₀, elastic constants c_ij, bulk modulus B₀ and the pressure derivative of bulk modulus B₀' are calculated. The results are in good agreement with numerous experimental and theoretical data. From the usual condition of equal enthalpies, the phase transition from the ZB to the RS structure occurs at 21.9 GPa, which is close to the experimental value of 22.0 GPa. The elastic properties of GaP with the ZB structure in a pressure range from 0 GPa to 21.9 GPa and those of the RS structure in a pressure range of pressures from 21.9 GPa to 40 GPa are obtained. According to the quasi-harmonic Debye model, in which the phononic effects are considered, the normalized volume V/V₀, the Debye temperature θ, the heat capacity C_v and the thermal expansion coefficient α are also discussed in a pressure range from 0 GPa to 40 GPa and a temperature range from 0 K to 1500 K.     

Phase Transition and EOS of Marmatite （Zn0.76Fe0.23S） up to 623K and 17 GPa

In situ energy dispersive x-ray diffraction for natural marmatite （Zn0.76Fe0.23S） is performed up to 17. 7 GPa and 623 K. It is fit, ted by the Birch-Murnaghan equation of state （EOS） that Ko and α0 for marmatite are 85（3）GPa and 0.79（16）＊10^-4 K^-1, respectively. Fe^2＋ isomorphic replacing to Zn^2＋ in natural crystal is responsible for high bulk modulus and thermal expansivity of marmatite. Temperature derivative of bulk modulus （OK/OT）p for marmatite is fitted to be -0.044（23） GPaK^-1. The unambiguous B3-B1 phase boundaries for marmatite are determined to be Pupper（GPa）= 15.50 - 0.016T（℃） and Plower （GPa）=9.94-0.012T（℃） at 300-623K.     

Magnetic properties of Cr substituted Li–Sb ferrites

The magnetic properties, such as initial permeability and hysteresis loop properties of the chromium substituted Li–Sb ferrite system have been investigated. The SEM micrographs reveal the microstructure of the samples. The initial permeability is observed to decrease with the increase of chromium concentration. Frequency variation of permeability indicates that for all samples the resonance peak due to domain wall oscillations is at a frequency above 15 MHz. The hysteresis loop parameters have been calculated from the hysteresis loop studies. The magnetic parameters are observed to decrease with higher level of substitution.     

Theoretical Studies on Defects of Kaolinite in Clays

Using the first-principles methods, we study the formation energeties and charge doping properties of the extrinsic substitutional defects in kaolinite. Especially, we choose Be, Mg, Ca, Fe, Cr, Mn, Cu, Zn as extrinsic defects to substitute for Al atoms. By systematically calculating the impurity formation energies and transition energy levels, we find that all group-Ⅱ defects introduce the relative shallow transition energy levels in kaolinite. Among them, MgAl has the shallowest transition energy level at 0.08 eV above the valence band maximum. The transition- elemental defects FeAl, CrAl, and MnAl are found to have relative low formation energies, suggesting their easy formation in kaolinite under natural surrounding conditions. Our calculations show that the defects CuAl and ZnAl have the high formation energies and deep transition energy levels, which exclude the possibility of their formation in natural kaolinite.     

Thermodynamic properties of cubic boron nitride under high pressure from ab initio calculations

The equations of state (EOS) and other thermodynamic properties of cubic boron nitride (C-BN) have been studied by the first-principles method under high pressure. Under ambient conditions, our results are consistent with the available experimental data and those calculated by others. At the same time, the dependences of Young’s modulus and the shear modulus of C-BN on pressure P are successfully obtained. Moreover, the variation of the Poisson ratio, Debye temperature, specific heat, and thermal expansion coefficient with pressure P up to 200 GPa at 300 K have been investigated for the first time by means of a quasi-harmonic Debye model, in which phononic effects are considered.     

Laboratory singing sand avalanches

Some desert sand dunes have the peculiar ability to emit a loud sound up to 110 dB, with a well-defined frequency: this phenomenon, known since early travelers (Darwin, Marco Polo, etc.), has been called the song of dunes. But only in late 19th century scientific observations were made, showing three important characteristics of singing dunes: first, not all dunes sing, but all the singing dunes are composed of dry and well-sorted sand; second, this sound occurs spontaneously during avalanches on a slip face; third this is not the only way to produce sound with this sand.More recent field observations have shown that during avalanches, the sound frequency does not depend on the dune size or shape, but on the grain diameter only, and scales as the square root of g/d - with g the gravity and d the diameter of the grains - explaining why all the singing dunes in the same vicinity sing at the same frequency.We have been able to reproduce these singing avalanches in laboratory on a hard plate, which made possible to study them more accurately than on the field. Signals of accelerometers at the flowing surface of the avalanche are compared to signals of microphones placed above, and it evidences a very strong vibration of the flowing layer at the same frequency as on the field, responsible for the emission of sound.Moreover, other characteristics of the booming dunes are reproduced and analyzed, such as a threshold under which no sound is produced, or beats in the sound that appears when the flow is too large. Finally, the size of the coherence zones emitting sound has been measured and discussed.     

Macroscopic properties of fractured porous media

The macroscopic properties of fractured porous media locally governed by a Laplace equation are determined by several methods. The first one consists in discretizing the porous medium and the fractures and in solving the Laplace equation in the discretized structure. The other methods consist in successive upscalings. The first upscaling replaces the porous medium by a continuum with a given transport property. The second upscaling replaces the fractures by surfaces with equivalent properties. The results of the various methods give very close results. They suggest a simple approximation which is successful when the properties of the fluid and of the continuous porous medium are not too different.     

High-frequency permeability of electroplated CoNiFe and CoNiFe–C alloys

We have investigated CoNiFe and CoNiFe–C electrodeposited by pulse reverse plating (PRP) and direct current (DC) techniques. CoNiFe(PRP) films with composition Co_59.4Fe_27.7Ni_12.8 show coercivity of 95 A m⁻¹ (1.2 Oe) and magnetization saturation flux (μ₀M_s) of 1.8 T. Resistivity of CoNiFe (PRP) is about 24 μΩ cm and permeability remains almost constant μ_r′ ∼475 up to 30 MHz with a quality factor (Q) larger than 10. Additionally, the permeability spectra analysis shows that CoNiFe exhibits a classical eddy current loss at zero bias field and ferromagnetic resonance (FMR) when biased with 0.05 T. Furthermore, a crossover between eddy current and FMR loss is observed for CoNiFe-PRP when baised with 0.05 T. DC and PRP plated CoNiFe–C, which have resistivity and permeability of 85, 38 μΩ cm, μ_r′=165 and 35 with Q>10 up to 320 MHz, respectively, showed only ferromagnetic resonance losses. The ferromagnetic resonance peaks in CoNiFe and CoNiFe–C are broad and resembles a Gaussian distribution of FMR frequencies. The incorporation of C to CoNiFe reduces eddy current loss, but also reduces the FMR frequency.     

High-frequency nanostructured magnetic materials for integrated inductors

Electroplating is compatible with the deposition of relatively thick layers i.e. several μm to 10s- of μm. However eddy current losses mean that thick layers will have an inferior frequency response. We have used a low content phosphorous bath together with pulse reverse plating to generate Co-rich and Co-deficient multi-nanolayers of CoP having improved saturation magnetisation and a better frequency response. The plating parameters have been optimised in order to produce a material with low loss, and a high permeability of around 700 retained up to 103 MHz for a sample with a thickness of 1.7 μm and a resistivity of 136 μΩ cm.     

Optical and FTIR properties of Se93−XZn2Te5InX chalcogenide glasses

In this work, we report the optical properties of bulk Se_93−XZn₂Te₅In_X (X=0, 2, 4, 6 and 10) chalcogenide glasses. Refractive index, extinction coefficient, real dielectric constant (ε′), imaginary dielectric constant (ε″), absorption coefficient (α) and energy band gap were obtained from analysis of common range (250-1100 nm) UV/Visible transmittance spectrum. Besides, transmission percentages were obtained from FTIR spectra in wave number range 4000-400 cm⁻¹.The concentration dependence structural phenomena have been explained with help of average coordination 〈z〉.     

Textural changes during CO2 activation of chars: A fractal approach

In this paper two series of active carbons obtained at different flow rates of the activating agent, CO₂, are characterized in order to establish the different mechanisms of pore development during the activation step. This study complements previous works on textural development during the different steps in the process of obtaining active carbons: coal oxidation, coal pyrolysis and char gasification. As the characteristics of the original and intermediate materials are of capital importance in the pore development of active carbons, the properties of the active carbons, precursor chars and coals were considered and analyzed together. Mercury porosimetry and helium picnometry were used to determine classical textural parameters as well as to perform a more detailed study of the pore volume generation during the different conditions of the activation step. Data obtained from the mercury porosimetry determinations was also employed for fractal determinations according to the methodologies proposed by Friesen and Mikula, Zhang and Li and the procedure of Neimark. Average surface fractal dimensions as well as fractal profiles and local surface fractal dimensions were calculated. The use of different flow rates during the activation step produces changes not only in the ordinary textural parameters but also in the fractal characteristics of the active carbons. Activation at higher flow rates leads to smoother fractal profiles and also to lower values of the average surface fractal dimensions of the active carbons.