Thermal transport property of Ge34 and d-Ge investigated by molecular dynamics and the Slack’s equation

In this study,we evaluate the values of lattice thermal conductivity κ L of type II Ge clathrate (Ge 34) and diamond phase Ge crystal (d-Ge) with the equilibrium molecular dynamics (EMD) method and the Slack's equation.The key parameters of the Slack's equation are derived from the thermodynamic properties obtained from the lattice dynamics (LD) calculations.The empirical Tersoff's potential is used in both EMD and LD simulations.The thermal conductivities of d-Ge calculated by both methods are in accordance with the experimental values.The predictions of the Slack's equation are consistent with the EMD results above 250 K for both Ge34 and d-Ge.In a temperature range of 200-1000 K,the κ L value of d-Ge is about several times larger than that of Ge 34.     

First-principles study of lattice dynamics and thermodynamics ofosmium under pressure

We have performed the first-principles linear response calculations of the lattice dynamics, thermal equation of state and thermodynamical properties of hcp Os metal by using the plane-wave pseudopotential method. The thermodynamical properties are deduced from the calculated Helmholtz free energy by taking into account the electronic contribution and lattice vibrational contribution. The phonon frequencies at Gamma point are consistent with experimental values and the dispersion curves at various pressures have been determined. The calculated volume, bulk modulus and their pressure derivatives as a function of temperature are in excellent agreement with the experimental results. The calculated specific heat indicates that the electronic contribution is important not only at very low temperatures but also at high temperatures due to the electronic thermal excitation. The calculated Debye temperature at a very low temperature is in good agreement with experimental values and drops to a constant until 100~K.     

First-Principles Calculation of Static Equation of State and Elastic Constants for GaSe

The all-electron full potential augmented plane-wave plus local orbital （APW_Io） method with the local-density approximation （LDA） is used to calculate the static equation of state （EOS） and elastic constants of crystalline GaSe. After the full relaxation of atomic positions, the calculated band structure at ambient pressure is consistent with the experimental data to the extent expected to give the known limits of LDA one-electron energies. The equilibrium lattice parameters found here exhibit the usual LDA-induced contraction. However, constrained with the experimental cell volume, the interlayer separation exhibits an expansion due to the LDA underestimate of the weak interlayer bonding. The calculated values of elastic constants are in good agreement with acoustic measurements. The pressure derivatives of the lattice constants derived from the theoretical elastic constants are in very good agreement with x-ray spectra measurements. Two analytical EOSs have been determined at pressures up to 4.5 GPa. The pressure evolution of the structure indicates that the layer thickness decreases slightly under pressure.     

Jump Conditions of a Shock with Current in Cylindrical Non-Neutral Plasma

jump conditions of the parameters （mass flow, momentum flow and energy flow） of a shock with current （thereby, electric and magnetic field） in cylindrical non-neutral plasma are presented and derived from Maxwell＇s equations and two fluid equations for electron and ion fluid. The critical Mach number for the shock existence is calculated, which depends on the shock carried current, the ion charge, and the composition of the magnetic and thermal pressure. The numerical results show that both the strength and profiles of the downstream shock parameters will be affected obviously by the shock carried current, electric and magnetic field in the two-dimensional shock.     

Bulk Modulus and Electronic Band Structure of ZnGa2Xa （X=S,Se）： a First-Principles Study

First-principles local density functional calculations are presented for the compounds ZnGa2X4 （X = S, Se）. We investigate the bulk moduli and electronic band structures in a defect chalcopyrite structure. The lattice constants and internal parameters are optimized. The electronic structures are analysed with the help of total and partial density of states. The relation between the cohesive energy and the unit cell volume is obtained by fully relaxed structures. We derive the bulk modulus of ZnGa2Xa by fitting the Birch-Murnaghan＇s equation of state. The extended Cohen＇s empirical formula agrees well with our ab initio results.     

Analysis and compensation of thermal lens effects in Tm：YAP lasers

The thermal lens effects in Tm：YAP laser are analyzed by solving the Poisson equation with finite difference method. The thermal focal lengths measured are in the range of 40-90 mm at the pump power of 16-34 W, consistent with the simulation results. The temperature contribution coefficient （the linear coefficient between the maximum temperature in the laser crystal and the pump power） of 1.19 K/W is also obtained. The convex lens and plano-concave mirror thermal lens compensation methods are proposed and applied to a high power pumped Tm：YAP laser.     

Lattice Boltzmann Model and Geophysical Hydrodynamic Equation

A lattice Boltzmann equation model in a rotating system is developed by introducing the Coriolis force effect.The geophysical hydrodynamic equation can be derived from this model.Numerical computations are performed to simulate the cylindrical annulus experiment and Benard convection.The numerical results have shown the flow behaviour of large-scale geostrophic current and Benard convection cells,which verifies the applicability of this model to both theory and experiment.     

Interfacial thermal resistance between high-density polyethylene （HDPE） and sapphire

To improve the thermal conductivity of polymeric composites, the numerous interfacial thermal resistance （ITR） inside is usually considered as a bottle neck, but the direct measurement of the ITR is hardly reported. In this paper, a sandwich structure which consists of transducer/high density polyethylene （HDPE）/sapphire is prepared to study the interface characteristics. Then, the ITRs between HDPE and sapphire of two samples with different HDPE thickness values are measured by time-domain thermoreflectance （TDTR） method and the results are -- 2 × 10-7 m2.K.W-1. Furthermore, a model is used to evaluate the importance of ITR for the thermal conductivity of composites. The model＇s analysis indicates that reducing the ITR is an effective way of improving the thermal conductivity of composites. These results will provide valuable guidance for the design and manufacture of polymer-based thermally conductive materials.     

The dynamics of triple-well trapped Bose-Einstein condensates with atoms feeding and loss effects

In this paper, we consider the macroscopic quantum tunnelling and self-trapping phenomena of Bose-Einstein condensates （BECs） with three-body recombination losses and atoms feeding from thermal cloud in triple-well potential. Using the three-mode approximation, three coupled Gross-Pitaevskii equations （GPEs）, which describe the dynamics of the system, are obtained. The corresponding numerical results reveal some interesting characteristics of BECs for different scattering lengths. The self-trapping and quantum tunnelling both are found in zero-phase and ：r-phase modes. Furthermore, we observe the quantum beating phenomenon and the resonance character during the self-trapping and quantum tunnelling. It is also shown that the initial phase has a significant effect on the dynamics of the system.     

Ab initio study of structural,electronic and optical properties of ternary CdOl-xSex alloys using special quasi-random structures

The structural, electronic, and optical properties of binary CdO, CdSe, and their ternary CdOi xSex alloys （0 〈 x _〈 1） in the rock salt and zinc blend phases have been studied by the special quasi-random structure （SQS） method. All the calculations are performed using full-potential linearized augmented plane wave plus local orbital＇s （FP-LAPW＋Io） method within the framework of density function theory （DFT）. We use Wu-Cohen （WC） generalized gradient approximation （GGA） to calculate structural parameters, whereas both Wu-Cohen and Engel-Vosko （EV） GGA have been applied to calculate electronic structure of the materials. Our predicted results of lattice constant and bulk modulus show only a slight deviation from Vegard＇s law for the whole concentrations. The obtained band structure indicates that for the rock-salt phase, the ternary alloys present semi-metallic behavior, while for the zinc blend phase, semiconductor behavior with direct bandgap is observed with decreasing order of x except for CdSe. Finally, by incorporating the basic optical properties, we discuss the dielectric function, refractive index, optical reflectivity, the absorption coefficient, and optical conductivity in terms of incident photon energy up to 14 eV. The calculated results of both binaries are in agreement with existing experimental and theoretical values.     

An evolutionary model of urban bus transport network based on B-space

In this paper, an evolutionary model of bus transport network in B-space is developed. It includes the effect of the overlapping ratio of new route on network performance and overcomes the disadvantage, i.e. lack of economic consideration, in the evolutionary bus transport network model in P-space proposed by Chen et al （2007）. The degree distribution functions are derived by using the mean-field method and the master equation method, separately. The relationship between the new stop ratio of a route, λ, and the error in exponential of degree distribution function from the mean-field method is developed as ASlope= λ/（1 -λ） ＋ ln（1-λ）. Finally, the bus transport networks of Hangzhou and Nanjing are simulated by using this model, and the results show that some characteristic index values of the simulated networks are closer to the empirical data than those from Chen＇s model.     

Investigation of bright and dark solitons in α,β-Fermi Pasta Ulam lattice

We consider the Hamiltonian ofα,β-Fermi Pasta Ulam lattice and explore the Hamilton-Jacobi formalism to obtain the discrete equation of motion.By using the continuum limit approximations and incorporating some normalized parameters,the extended Korteweg-de Vries equation is obtained,with solutions that elucidate on the Fermi Pasta Ulam paradox.We further derive the nonlinear Schrodinger amplitude equation from the extended Korteweg-de Vries equation,by exploring the reductive perturbative technique.The dispersion and nonlinear coefficients of this amplitude equation are functions of theαandβparameters,with theβparameter playing a crucial role in the modulational instability analysis of the system.Forβgreater than or equal to zero,no modulational instability is observed and only dark solitons are identified in the lattice.However forβless than zero,bright solitons are traced in the lattice for some large values of the wavenumber.Results of numerical simulations of both the Korteweg-de Vries and nonlinear Schr¨odinger amplitude equations with periodic boundary conditions clearly show that the bright solitons conserve their amplitude and shape after collisions.     

Enhanced mechanical and thermal properties of two-dimensional SiC and GeC with temperature and size dependence

Two-dimensional materials with novel mechanical and thermal properties are available for sensors, photodetectors,thermoelectric, crystal diode and flexible nanodevices. In this investigation, the mechanical and thermal properties of pristine Si C and Ge C are explored by molecular dynamics simulations. First, the fracture strength and fracture strain behaviors are addressed in the zigzag and armchair directions at 300 K. The excellent toughness of Si C and Ge C is demonstrated by the maximal fra...     

Formability and Thermal Stability of Ce62Al15Fe8Co15 Bulk Metallic Glass

The formability and thermal stability of Ce62Al15Fe8Co15 bulk metallic glass （BMG） are studied by x-ray diffraction （XRD） and differential scanning calorimetry. The critical diameter of Ce62Al15Fe8Co15 BMG predicted by the parameter γ is about 3.1 mm, which is roughly in agreement with the XRD results. Stability of the BMG is investigated by means of continuous crystallization diagrams obtained from the extension of the Kissinger and Vogel-Fulcher-Tammann （VFT） equations comparatively. It is found that the dependence of crystallization temperature of the BMG on heating rates follows a nonlinear relationship rather than Kissinger and Lasoka＇s linear fittings. The thermal stability of the BMG is investigated by the VFT equation.     

Decay properties of D and D_s mesons in coulomb plus power potential （CPPν）

The decay properties of the D and D s mesons are computed in a nonrelativistic phenomenological quark-antiquark potential of the type V （r） =-4 /3 α s /r＋ Ar ν with different choices of ν.Numerical method to solve the Schrdinger equation has been used to obtain the spectroscopy of qQ mesons.The numerically obtained radial solutions are employed to obtain the decay constant and leptonic decay widths.It has been observed that predictions of the ground state masses and the decay widths are consistent with other model predictions as well as with the known experimental values.     

Doping effects on structural and magnetic evolutions of orthoferrite SmFe（1-x） Alx O3

The structural and magnetic properties of SmFeO3 with B site substitution of non-magnetic atom A1 are investigated. The x-ray diffraction patterns show that SmFe（1-x）AlxO3 remains an orthorhombic structure within the whole doping range, and the unit-cell volume decreases monotonically with the increase of doped A1 concentration. Besides, the octa- hedral tilting distortions of FeO6 are found to be alleviated while the tolerance factor increases. However, the relationship between the lattice parameters and Al concentration is observed to deviate from Vegard＇s rule, and this may be caused by magnetostriction effects. For the doping content values in a range 0 〈 x 〈 0.6, the ferromagnetism, antiferromagnetism, and paramagnetism are observed to occur continuously. Moreover, the magnetization and the spin reorientation temperature （Tk） decrease monotonically as Al content value increases. With the doping content values being x = 0.8 and 1.0, these compounds only show paramagnetic behavior.     

Time-Domain Techniques for Transient Scattering from Dielectric Bodies and Sea Surface Governed by Jonswap~s Sea Spectra ＊

A time-domain surface integral equation （TDCFIE） approach is utilized to calculate the transient scattering from arbitrarily shaped, three-dimensional dielectric bodies. In conjunction with the marching-on-in-time （MOT） method, the TDCFIE-MOT method is used to derive explicit expressions for the present-time current as a function of the incident field. Sample results showing various geometries are presented and are compared with other numerical techniques. Finally, by an incident Gaussian plane tapered wave, transient scattering from the sea surface governed by Jonswap＇s sea spectra is computed.     

Isoscalar Giant Monopole Resonance in Relativistic Continuum Random Phase Approximation

The isoscalar giant monopole resonance （ISGMR） in nuclei is studied in the framework of a fully consistent relativistic continuum random phase approximation （RCRPA）. In this method the contribution of the continuum spectrum to nuclear excitations is treated exactly by the single particle Green＇s function technique. The negative energy states in the Dirac sea are also included in the single particle Green＇s function in the no-sea approximation. The single particle Green＇s function is calculated numerically by a proper product of the regular and irregular solutions of the Dirac equation. The strength distributions in the RCRPA calculations, the inverse energyweighted sum rule m-1 and the centroid energy of the ISGMR in ^120Sn and ^208Pb are analysed. Numerical results of the RCRPA are checked with the constrained relativistic mean field model and relativistic random phase approximation with a discretized spectrum in the continuum. Good agreement between them is achieved.     

Finite-amplitude vibration of a bubble in water

The numerical results obtained by Rayleigh-Plesset （R-P） equation failed to agree with the experimental Mie scattering data of a bubble in water without inappropriately increasing the shear viscosity and decreasing the surface tension coefficient. In this paper, a new equation proposed by the present authors （Qian and Xiao） is solved. Numerical solutions obtained by using the symbolic computation program from both the R-P equation and the Qian-Xiao （Q-X） equation clearly demonstrate that Q-X equation yields best results matching the experimental data （in expansion phase）. The numerical solutions of R-P equation also demonstrate the oscillation of a bubble in water depends strongly upon the surface tension and the shear viscosity coefficients as well as the amplitude of driving pressure, so that the uniqueness of the numerical solutions may be suspected if they are varied arbitrarily in order to fit the experimental data. If the bubble＇s vibration accompanies an energy loss such as the light radiation during the contract phase, the mechanism of the energy loss has to be taken into account. We suggest that by use of the bubble＇s vibration to investigate the state equations of aqueous solutions seem to be possible. We also believe that if one uses this equation instead of R-P equation to deal with the relevant problems such as the ＇phase diagrams for sonoluminescing bubbles＇, etc., some different results may be expected.     

Generalized and Improved （G＇/G）-Expansion Method Combined with Jacobi Elliptic Equation

In this article, we propose an alternative approach of the generalized and improved （G＇/G）-expansion method and build some new exact traveling wave solutions of three nonlinear evolution equations, namely the Boiti- Leon-Pempinelle equation, the Pochhammer-Chree equations and the Painleve integrable Burgers equation with free parameters. When the free parameters receive particular values, solitary wave solutions are constructed from the traveling waves. We use the Jacob/elliptic equation as an auxiliary equation in place of the second order linear equation. It is established that the proposed algorithm offers a further influential mathematical tool for constructing exact solutions of nonlinear evolution equations.