非简谐振动对SiC类石墨烯热输运性质的影响

考虑到原子的非简谐振动,应用固体物理理论和方法,计算了SiC类石墨烯的简谐系数和非简谐系数,得到它的德拜温度、热容量和热导率等随温度的变化规律,探讨了原子非简谐振动对它的热输运性质的影响.结果表明:SiC类石墨烯的德拜温度随温度的升高而在117-126 K之间线性增大,定容比热随温度升高而非线性增大,热导率随温度升高而非线性减小,温度较低时变化较快,而温度较高时变化较慢,并随着温度升高而趋于常量;考虑到非简谐振动后,SiC类石墨烯的德拜温度、定容比热和热导率的值分别大于、小于和大于简谐近似的相应值,温度愈高,其差值愈大,即温度愈高,非简谐效应的影响愈显著;二维平面状的SiC类石墨烯的定容比热和热导率随温度的变化规律,与三维块状SiC晶体总体趋势相同,只是具体数值不同.     

Glass Transition Temperature of Water： from Simulations of Diffusion and Excess Entropy

We report a computer simulation study of the glass transition of water with SP2 potential. The temperature dependences of the diffusion coefficient and the excess entropy on cooling process are calculated. It is found that both the diffusion coefficient and the excess entropy show a break point at 160K. Our results support the viewpoint that the glass transition temperature is 160K. According to the calculated viscosity, we obtain a fragility index of water to be 326, which is much larger than the value accepted before.     

Vibrational and thermodynamic properties of metals from a model embedded-atom potential

This work provides the first systematic test of validity of the embedded-atom potentials of Mei et al. [Phys. Rev. B 43 (1991) 4653], via a complete study of the vibrational and thermodynamic properties of isoelectronic transition (Ni, Pd, Pt) and noble (Cu, Ag, Au) metals. Phonon dispersion curves and thermal properties are studied within the quasiharmonic approximation. Results for the temperature-dependence of the lattice constants, coefficients of linear thermal expansion, isothermal and adiabatic bulk moduli, heat capacities at constant volume and constant pressure, Debye temperatures and Grüneisen parameters are presented. Electronic contribution to the specific heat is included explicitly via density-functional calculation. The calculated phonon frequencies for Ag and Cu agree well with the results from inelastic neutron scattering experiments. Despite less satisfactory agreement between calculated and measured phonon frequencies for the other four metals, isothermal and adiabatic bulk moduli and the specific heats of all metals are reproduced reasonably well by the model, while the Grüneisen parameter and Debye temperature are underestimated by about 10%. The coefficient of linear thermal expansion is underestimated with respect to measured values in most cases except for Pt and Au. The results are good for Pt up to 1000 K and for Au up to 500 K.     

稀有气体纯质热物理性质的预测

根据量子力学和分子运动学理论,采用稀有气体的ab initio势能,分别计算了氦-4、氖、氩、氪和氙纯质在低密度时的热物理性质,包括第二维里系数,热扩散系数和热扩散因子,计算的温度范围为50—5000 K.预测结果具有较高的精度,与采用经验势能的计算结果相比,本文结果更接近实验数据和REFPROP 8.0的标准值,为相关的科学研究和工程应用提供了所需的基础数据. 关键词： ab initio势能')" href="#">ab initio势能 稀有气体 热物理性质     

Heat capacity and magnetic susceptibility of ReO3

The specific heat and magnetic susceptibility of the transition metal oxide ReO₃ have been measured. The specific heat results give a Debye temperature Θ_D = 460 ± 10 K and an electronic specific heat coefficient γ = 6.45 ± 0.07 cal/mole K² which are in good agreement with similar measurements on the cubic sodium tungsten bronzes. The magnetic susceptibility and the electronic contribution to the specific heat are within a few percent of the corresponding parameters calculated from the free electron model with one electron per unit cell. Our results show that ReO₃ behaves much like a simple metal. No experimental evidence for narrow d-band effects was observed.     

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.     

Heat capacity of ZnO with cubic structure at high temperatures

The heat capacities at constant pressure and constant volume, and thermal expansivity are calculated for ZnO with rocksalt-type and zinc-blende-type cubic structures over a wide range of temperatures using molecular dynamics simulations with interactions due to effective pair-wise potentials which consist of the Coulomb, dispersion, and repulsion interaction. It is shown that the calculated structural and thermodynamic parameters including lattice constant, thermal-expansion coefficient, isothermal bulk modulus and its pressure derivative at ambient condition are in good agreement with the available experimental data and the latest theoretical results. At extended pressure and temperature ranges, lattice constant and heat capacity have also been predicted. The structural and thermodynamic properties of ZnO with cubic structure are summarized in the 300-1500 K temperature ranges and up to 100 kbar pressure.     

Superconductivity in the intermetallic compound YRhAl

The intermetallic compound, YRhAl, has been prepared and is found to be isomorphic with RRhAl (R=Pr, Nd, Gd, Ho and Tm) compounds crystallizing in the orthorhombic TiNiSi-type structure (space group Pnma). Heat capacity and electrical resistivity measurements in the He-3 temperature range reveal that this compound is superconducting with a transition temperature, T_c, of 0.9 K. The electronic specific heat coefficient, γ, and the Debye temperature are found to be 6.1 mJ/mol K and 197 K, respectively. The specific heat jump at the superconducting transition is found to be consistent with the BCS weak-coupling limit. This combined with the earlier observation of superconductivity in LaRhAl (T_c=2.4 K) having a different structure than that of YRhAl, suggests that the underlying structure is not very crucial for the occurrence of superconductivity in RRhAl series of compounds.     

Thermophysical properties of Ni-5%Sn alloy melt

The surface tension and specific heat of Ni-5%Sn alloy melt were measured by the oscillating drop method and the drop calorimetric method using electromagnetic levitation, respectively. The temperature coefficient of surface tension is 6.43×10⁻⁴ N·m⁻¹K⁻¹ within the temperature regime of 1464–1931 K. The enthalpy change was measured in the temperature range from 1461 to 1986 K, and the average specific heat was obtained as 43.03 J·mol⁻¹K⁻¹. Some other thermophysical properties, such as viscosity, solute diffusion coefficient, density, thermal diffusivity and thermal conductivity of this alloy melt, were derived based on the experimentally measured surface tension and specific heat. Using these thermophysical parameters, the relation between solute trapping and undercooling in rapidly solidified α-Ni was calculated, and the theoretical prediction shows a good agreement with experimental data.     

Configurational Entropy, Diffusivity and Potential Energy Landscape in Liquid Argon

The configurational entropy, diffusion eoefficient, dynamics and thermodynamics fragility indices of liquid argon are calculated using molecular dynamics simulations at two densities. The relationship between dynamics and thermodynamics properties is studied. The diffusion coefficient depends linearly on configurational entropy, which is consistent with the hypothesis of Adam Gibbs. The consistence of dynamics and thermodynamics fragility indices demonstrates that dynamical behaviour is governed by thermodynamics behaviour in glass transition of liquid argon.     

Thermodynamic and magnetic properties of LaSn3

Thermal expansion coefficient between 77 and 900K, isothermal compressibility in the 0–80 Kbar pressure range, magnetic susceptibility between 77 and 1300 K and heat capacity at constant pressure in the 20–300 K temperature range were determined for the LaSn₃ compound. From the experimental data, the specific heat at constant volume was calculated and the thermal dependence of the Debye's parameter θ_D was obtained. The electron contribution to the heat capacity was also determined from the high temperature data. The magnetic properties confirm that there is no evidence of the existence of a magnetic moment localized on La atoms, in contrast with a previous report and in agreement with the general assumptions. A little anomaly found in the expansion coefficient, in the isothermal compressibility and in the specific heat is discussed in terms of a lattice order-disorder phenomenon.     

Thermophysical properties and structure of stable and metastable liquid cobalt

The thermophysical properties and structure of liquid cobalt are investigated in the temperature range from 1000 to 2400 K. The properties include density, molar volume, enthalpy and specific heat at both normal and undercooled states. The density decreases linearly with the increase of temperature. At the melting point, the value of density is 7.71 g cm⁻³, and its temperature coefficient is . The molar volume increases with the increase of temperature in a nonlinear manner. The enthalpy increases linearly with the rise of temperature. This indicates that the specific heat changes little with temperature: 40.11 J mol⁻¹ K⁻¹. Furthermore, the liquid structure is studied by analyzing the pair correlation function. With the increase of undercooling, the degree of short range order of liquid cobalt becomes more and more remarkable, which is deduced by the appearance of a saddle at the second neighbor distance.     

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.     

Oxidation of nickel and transport properties of nickel oxide

Oxidation kinetics of high purity nickel, as well as the nonstoichiometry and chemical diffusion in nickel oxide have been studied as a function of temperature (1373-1673 K) and oxygen pressure (10-10⁵ Pa) using microthermogravimetric techniques. In order to eliminate the possible participation of grain boundary diffusion in scale growth at lower temperatures, the oxidation rate measurements have always been started at the highest temperature (1673 K), when coarse-grained scale was formed, and the temperature and pressure dependence of the oxidation rate was determined by step-wise lowering the temperature of such pre-oxidized sample. Nonstoichiometry and the chemical diffusion coefficient in Ni_1−yO have also been determined on such coarse-grained oxide samples, obtained by complete oxidation of nickel at highest temperature (1673 K). It has been found, that under such conditions oxidation of nickel follows strictly the parabolic rate law, and the parabolic rate constant of this reaction is the following function of temperature and oxygen pressure: The results of nonstoichiometry measurements, in turn, may be described by the following relationship Finally, chemical diffusion coefficient in Ni_1−yO has been found to be independent on oxygen activity, indicating that the mobility of point defects in this oxide does not depend on their concentration, being the following function of temperature: It has been shown, that the parabolic rate constants of nickel oxidation, calculated from nonstoichiometry and chemical diffusion data are in excellent agreement with experimentally determined k_p values. All these results clearly indicate that the predominant defects in nonstoichiometric nickel oxide (Ni_1−yO) are double ionized cation vacancies and electron holes and the oxide scale on nickel growths by the outward volume diffusion of cations.     

Specific heat of YBa2Cu3O7−x from 4.2 to 60 K

The specific heat of superconducting oxide compound, YBa₂Cu₃O_{7 ?x} , is studied using a quasi-adiabatic calorimeter from 4.2 to 60 K. The analysis of the specific heat data below 15 K gives a value of 17 mJ/mole K² for the electronic heat capacity coefficient. The value ofθ _D(0) is determined to be 397±8 K. The variation ofθ _D with temperature was calculated in the temperature range 4.2 to 60 K.     

First-principles calculations of structural and thermodynamic properties of Y 3Al5O12

The pseudo-potential plane-wave method using the generalized gradient approximation (GGA) within the framework of the density functional theory is applied to study the structural and thermodynamic properties of Y ₃Al₅O₁₂. The lattice constants and bulk modulus are calculated. They keep in good agreement with other theoretical data and experimental results. The quasi-harmonic Debye model, in which the phononic effects are considered, is applied to the study of the thermodynamic properties. The temperature effect on the structural parameters, bulk modulus, thermal expansion coefficient, specific heats and Debye temperatures in the whole range from 0 to 20 GPa and temperature range from 0 to 1500 K.     

MgCNi3超导体在静水压下的弹性性质

 在0.1 MPa到0.5 GPa压力范围内，采用脉冲回波重合法（Pulse-Echo Overlap Method）测量了MgCNi₃超导体的横波及纵波声速，计算了体弹模量B、剪切模量G等弹性参数以及德拜温度、比热等热力学参数随压力的变化。常压下的θ_D与c_V的值分别为454.82 K和111.30 J/(mol·K)。对B-p曲线作线性拟合，得到体弹模量B₀在零压附近的导数B′₀，由此建立了MgCNi₃的状态方程。     

Electronic structure and magnetism of RPdIn compounds (R=La, Ce, Pr, Nd)

RPdIn (R = La-Nd) compounds were studied by means of magnetic susceptibility, specific heat and photoelectron spectroscopy measurements. The results prove that CePdIn is an antiferromagnetic Kondo lattice with T_N below 1.7 K. The Pr-based indide remains paramagnetic down to 1.7 K, and the lack of any magnetic ordering may be due to the presence of a singlet as the crystalline electric field ground state or/and strong hybridization between Pr 4f states and Pd 4d states. In turn, NdPdIn exhibits ferromagnetism below about 26 K. In contrast to CePdIn, for the Pr- and Nd-based compounds any significant enhancement of the electronic specific heat coefficient was observed.     

Analysis of positron diffusion data

In this paper we present and discuss experimental methods to determine the positron diffusion coefficient from slow positron beam measurements. We also evaluate the use of the annihilation line Doppler-broadening technique in positron diffusion measurements, as compared on the more commonly used method of positronium fraction. The effects of incomplete positron thermalization and uncertainties of the positron implantation profile at low-positron incident energies to the measured data are discussed. We apply the presented methods to the model case of A1(110) system in the temperature range from 20 to 500 K. This data shows that Doppler-broadening and positronium fraction measurements give consistent results for the positron diffusion coefficient in A1(110), where D₊(300 K) = 1.7(2) cm²/s with the temperature dependence D₊ T ^–0.62(3).     

Surface and quantum-size effects on the specific heat of layered and nonlayered nanotubes

A detailed analysis of room temperature specific heat of unrelaxed layered and nonlayered nanotubes is presented. Our results exhibit a close interplay between surface and quantization contributions of specific heat, i.e. C_surface and C_quantum. The calculated specific heat of single-layer and multi-layer layered nanotubes increases with diameter regardless of the species. However, slowly increasing C_quantum and rapidly decreasing C_surface with diameter result in the decrease of specific heat of nonlayered nanotubes. Moreover, our theoretical results are compared with experimental observation and physical mechanisms are discussed. These results imply that the existence of surface in nonlayered nanotubes has an important influence on specific heat.