快速冷却条件下银的比热及玻璃化过程的分子动力学模拟

本文采用以嵌入原子模型为基础的分子动力学方法对液态银快速冷却条件下的比热及玻璃化过程进行了模拟，得到了银的比热及其与温度的关系．同时，对快速冷却条件下银的结构特性以及动力学特性进行模拟和分析，结果表明在所模拟的冷却速率下，银在从 １２００ Ｋ冷却到 １０００ Ｋ的过程中发生了玻璃化转变，其玻璃化温度在 １０００ Ｋ左右．     

铜银合金比热的分子动力学模拟

本文采用嵌入原子模型对铜银合金的比热进行了分子动力学模拟，得到了铜银合金从深过冷态到熔点以上温度范围内的比热以及比热随温度的变化规律，并从内聚能的角度分析了铜银合金比热与温度的关系。与已有的铜镍合金的比热随温度变化规律的报道不同，本文的模拟结果和理论分析表明铜银合金的比热在 ８００ Ｋ～１９００ Ｋ的温度范围内基本为一恒值，其过冷液态下的比热可由熔点以上的比热外推得到。     

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.     

High-temperature heat capacity of BaFe12O19 and BaSc0.5Fe11.5O19

Physics of the Solid State - Data on the heat capacity of BaFe12O19 (373–1450 K) and BaSc0.5Fe11.5O19 (408–1000 K) have been obtained. In the temperature dependences of the heat...     

Possible mechanisms of increase in heat capacity of nanostructured metals

The problem of anomalously high experimental values of the heat capacity of metallic nanoclusters has been analyzed in terms of the thermodynamics of the surfaces, as well as based on the data of computer experiment. The heat capacity of ideal face-centered cubic (fcc) palladium clusters with a diameter of 6 nm in the temperature range of 150–300 K has been investigated using the molecular dynamics method with several tight-binding potentials. It has been found that, at a temperature T = 150 K, the heat capacity of a Pd nanoparticle exceeds the heat capacity of the bulk material by 12–16%. Based on the results of the theoretical treatment, computer simulation, and analysis of experimental data, it has been concluded that an increase in the heat capacity of the compacted nanomaterial is not determined by the high heat capacity of individual clusters. Apparently, the significant increase in the heat capacity of compact nanomaterials can be explained either by their disordered state or by the high content of different types of impurities, mainly hydrogen.     

Heat capacity and dielectric properties of multiferroics Bi1 − x Gd x FeO3 (x = 0–0.20)

The heat capacity and the permittivity of multiferroics Bi_{1 ? x} Gd _x FeO₃ (x = 0, 0.05, 0.10, 0.15, 0.20) have been studied in the temperature range 130–800 K. It has been found that insignificant substitution of gadolinium for bismuth markedly shifts the temperature of antiferromagnetic phase transition and increases the heat capacity over a wide temperature range. It has been shown that the temperature dependence of the excess heat capacity is due to the manifestation of three-level states. Additional anomalies characteristic of the phase transitions have been revealed in the temperature dependences of the heat capacity for the compositions with x = 0.1 and 0.15 at T ≈ 680 K and T ≈ 430 K, respectively. The results of studies of the heat capacity have been discussed simultaneously with the data of structural studies.     

Low-temperature vibrational properties of tin nanoparticles in porous glass

The heat capacity has been studied in the temperature range 2.2–40 K and in magnetic fields up to 2 T in tin, which has been embedded in nanometer-size pores in glass having diameter ∼7 nm, in bulk tin and in glass with empty pores. Comparison of the properties of tin nanoparticles and bulk tin has been performed. An increase in the coefficient of electronic heat capacity has been found in nanostructured tin as compared with the bulk tin, and also a considerable deviation of the low-temperature lattice heat capacity from the Debye law in the temperature region T > 3 K has been found. The fact that the density of thermal vibrations in nanocrystalline tin for low energies is higher than in bulk tin has been established using low-temperature heat capacity data.     

Experimental study of the magnetic phase transition in the MnSi itinerant helimagnet

Magnetic susceptibility, heat capacity, thermal expansion, and resistivity of a high-quality single crystal of MnSi were carefully studied at ambient pressure. The calculated change in magnetic entropy in the temperature range 0–30 K is less than 0.1R, a low value that emphasizes the itinerant nature of magnetism in MnSi. A linear temperature term dominates the behavior of the thermal expansion coefficient in the range 30–150 K, which correlates to a large enhancement of the linear electronic term in the heat capacity. A surprising similarity between variation of the heat capacity, the thermal expansion coefficient, and the temperature derivative of resistivity through the phase transition in MnSi is observed. Specific forms of the heat capacity, thermal expansion coefficient, and temperature derivative of resistivity at the phase transition to a helical magnetic state near 29 K are interpreted as a combination of sharp first-order features and broad peaks or shallow valleys of yet unknown origin. The appearance of these broad satellites probably hints at a frustrated magnetic state in MnSi slightly above the transition temperature. Present experimental findings bring the current views on the phase diagram of MnSi into question. The text was submitted by the authors in English.     

高密度氦相变的分子动力学研究

采用分子动力学方法结合对关联函数分析计算了0–1000 K范围内氦的固–液相变曲线, 与实验数据的对比显示, 在0–500 K之间与实验数据符合很好, 500 K以上还没有相应的实验数据. 另外, 计算了钛金属中不同尺寸氦泡的压强, 并与高密度氦的固–液相变曲线进行了对比. 结果显示, 在低温条件下, 随着温度的降低, 钛晶体中可能会出现固态氦泡; 在300 K以上不会存在固态氦泡.     

High-temperature heat capacity of La2CuO4

The heat capacity of La₂CuO₄ has been measured in the temperature range 400–950 K. The temperature dependence of the heat capacity has been found to exhibit an extremum at 526 K.     

Low-temperature heat capacity of rare-earth tetraborides

The paper reports an experimental study of the temperature dependences of the heat capacity of tetraborides of lanthanum, dysprosium, holmium, and lutetium in the range 2–300 K. The electronic, lattice, and magnetic contributions to the total heat capacity of the borides have been identified and analyzed, and the Schottky contribution has been calculated. The ground-state multiplicities of dysprosium and holmium ions in the tetraborides have been determined.     

High-temperature heat capacity of Gd2CuO4

The heat capacity of Gd₂CuO₄ has been studied by differential scanning calorimetry in the temperature range 362–958 K. It has been found that the temperature dependence of the molar heat capacity has an extremum near 590 K; the extremum is related to a phase transition from the high-temperature tetragonal phase to the low-temperature orthorhombic phase.     

Thermal Physical and Dielectric Properties of Bi1 – xErxFeO3

The heat capacity and the permittivity of multiferroics Bi_{1 – x}Er_xFeO₃ (x = 0, 0.10, and 0.15) have been studied in the temperature range 130–800 K. It is found that an insignificant substitution of erbium for bismuth significantly increases the heat capacity in a wide temperature range T > 300 K. The temperature dependence of the excess heat capacity is shown to be due to manifestation of the three-level states. An additional anomaly characteristic of a phase transition has been revealed in the temperature dependences of the heat capacity and the permittivity for the compositions with x = 0.15 at T = 587 K. The results of studies are discussed in combination of the data of structural studies.

     

Molecular constants of SiH3C ≡ CH and SiD3C ≡ CH

A normal co-ordinate analysis of silylacetylene and silylacetylene-d ₃ has been carried out following Wilson'sF-G matrix method. The potential energy constants obtained therefrom have been used to evaluate rotational distortion constants and mean square amplitudes of vibration for these molecules. Thermodynamic functions, such as heat content, free energy, entropy heat capacity for the ideal gaseous state at one atmosphere pressure and with the usual rigid rotor harmonic oscillator approximation, have also been calculated for 12 temperatures from 100°K to 1000°K.     

Thermal physical properties of ferroelectric ceramics PKR-7M near the diffuse phase transition

The thermal physical properties (heat capacity, thermal expansion coefficient, and deformation) of a relaxor piezoelectric ceramics based on the lead zirconate titanate PKR-7M have been studied in the temperature range 200–800 K. Diffuse anomalies have been revealed in the temperature dependences of the heat capacity and thermal expansion over wide temperature ranges 270–650 and 450–600 K, respectively. It has been shown that the anomalous behavior of the heat capacity is due to the manifestation of two-level states (Schottky anomalies). The results of the study have been discussed together with the data of structural studies.     

Heat capacity of isotopically enriched Si, Si and Si in the temperature range 4 K<T<100 K

The heat capacity of isotopically enriched ²⁸Si, ²⁹Si, ³⁰Si samples has been measured in the temperature range between 4 and 100 K. The heat capacity of Si increases with isotopic mass. The values of the initial Debye temperature Θ_D(0) for the three isotopic varieties of silicon have been determined. Good agreement with the theoretical dependence of the heat capacity on isotopic mass has been found.     

Theoretical study of elastic and thermodynamic properties of CuSc intermetallic compound under high pressure

The structural, mechanical and thermodynamic properties of copper scandium CuSc intermetallic compound under temperature and pressure have been investigated using the plane wave (PW) - pseudopotential (PP) approach in the framework of the density functional theory (DFT). The structural parameters at equilibrium, the elastic moduli, the mechanical stability criteria and the sound velocity are studied in the pressure range 0–12 GPa. In addition, the heat capacity, the Grüneisen parameter, the Debye temperature, the entropy, and the thermal expansion coefficient are studied for temperatures ranging from 0 up to 1000 K. The equilibrium lattice parameter found is around 3.261 Å. It is in good agreement with the experimental one of 3.25 Å reported in the literature. According to the generalized elastic stability criteria, we predict the occurrence of a phase transition of the B2-type structure at 25.5 GPa. At room temperature and zero-pressure, the isothermal bulk modulus and the Grüneisen parameter found were 80.86 GPa and 2.04 respectively.     

Temperature dependence of thermal property for lead nitrate crystal

Thermal property was measured in a lead nitrate crystal, Pb(NO₃)₂, at temperatures from 90 to 340 K by use of ac calorimetry technique. The heat capacity derived from the measurements showed temperature dependence with thermal hysteresis, in the temperature region from 240 to 300 K. The anomaly of the heat capacity was found in the vicinity of 275.22 K. The broad temperature variation in the heat capacity was observed in the region from 235 to 260 K.     

Investigation of magnetic, thermal and hyperfine properties of Tb in tetragonal sites in SrF2

The crystalline Stark splitting of the electronic ground state and various properties of Tb³⁺ in tetragonal sites in Tb: SrF₂ have been determined with the crystal field parameters of Antipin et al. Two singlets are found to lie lowest, the separation between them being 0.363 cm⁻¹. The χ has a Curie type variation in the range 4–1.0 K below which saturation effects set in. χ has a maximum at 110 K and becomes nearly temperature independent at around 4 K. The magnetic moment turns out to be 9.58 at 300 K which is very close to the free ion value 9.72. There is only a small variation of the magnetic moment with temperature. Two anomalies are found to occur in the Schottky heat capacity curve, one at 100 K, and the other at 0.22 K. The magnetic hyperfine field at the nucleus of Tb³⁺ is obtained as 3.456 MG, neglecting the core polarization. The temperature averaged electric quadrupole splitting of the nuclear ground state of ¹⁵⁹Tb has been calculated at different temperatures and is found to rise smoothly with the decrease of temperature to attain saturation at 10 K. The behavior of the hyperfine heat capacity C_N has been studied theoretically in the range 4.2–0.01 K. A Schottky anomaly appears at 0.1 K. The computations have been carried out in the intermediate coupling approximation.     

Low temperature thermal properties of PbI2

The heat capacity and thermal conductivity of a large (56.5 g) crystal of PbI₂ have been measured in the temperature region 0.5 < T < 3.9°K. Analysis of the heat capacity data yields a value of the limiting apparent Debye characteristic temperature θ₀^c = 99.4 (±0.3)°K, which corresponds to an average lattice wave velocity of 1.151 (±0.005) × 10⁵ cm sec^?1. It is consistent with a wave velocity estimated from neutron scattering experiments, but not with one determined from Brillouin spectra. The heat capacity data also show that dispersion of the low frequency waves is not unusual, as might have been expected for a layer-type crystal. The apparent thermal conduction is found to be surprisingly small in the crystal.