Effect of Chemical Potential Shift on Thermodynamical Properties of the Mixed Valence Compounds

Starting from the SU(N_d) Anderson lattice model in the slave boson formalism, we study the effect of the chemical potential shift on the thermodynamic properties of the mixed valence lattice system by using the Green's function technique. In the mean field approximation, the self-consistent equations of the mean field parameters and the chemical potential are obtained. The average number off electrons, the magnetic susceptibility and the specific heat are calculated. The numerical studies show that the shift of the chemical potential has a strong effect on the thermodynamic properties.     

Structural and thermodynamic properties of inhomogeneous fluids in rectangular corrugated nano-pores

Based on the free-energy average method, an area-weighted effective potential is derived for rectangular corrugated nano-pore. With the obtained potential, classical density functional theory is employed to investigate the structural and thermodynamic properties of confined Lennard-Jones fluid in rectangular corrugated slit pores. Firstly, influence of pore geometry on the adsorptive potential is calculated and analyzed. Further, thermodynamic properties including excess adsorption, solvation force, surface free energy and thermodynamic response functions are systematically investigated. It is found that pore geometry can largely modulate the structure of the confined fluids, which in turn influences other thermodynamic properties. In addition, the results show that different geometric elements have different influences on the confined fluids. The work provides an effective route to investigate the effect of roughness on confined fluids. It is expected to shed light on further understanding about interfacial phenomena near rough walls, and then provide useful clues for the design and characterization of novel materials.     

LiH的热力学性质及分子内部运动对体系热力学性质的影响

利用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了LiH在零温零压下的晶格常数、体弹模量,计算结果与实验值和其他理论计算值符合得较好.通过准谐德拜模型计算了LiH在压强为0-80GPa、温度为0-2000K范围内,体积膨胀率、热涨系数、德拜温度及定容热容随压强和温度的变化关系.最后,以代数方法（AM）和势能变分法(PVM)为基础,运用统计热力学理论计算了LiH分子内部运动对体系热力学性质的影响.     

Mg2Sn电子结构及热力学性质的第一性原理计算

采用基于第一性原理的赝势平面波方法系统地计算了Mg₂Sn基态的电子结构、弹性常数和热力学性质.计算结果表明Mg₂Sn的禁带宽度为0.1198eV.运用线性响应方法确定了声子色散关系和态密度,得出Mg₂Sn的热力学性质如等容比热和德拜温度.计算Mg₂Sn的热导率并与实验数据相比较. 关键词： 第一性原理 电子结构 弹性常数 热力学性质     

On the law of corresponding states for thermodynamic properties of a crystal

To study thermodynamic similarity of the properties of crystalline substances, we propose an approach connected with engaging of the metastable state region. Internal pressure and specific volume on the crystal’s stability boundary at T = 0 K are used as characteristic scales of thermodynamic variables. A semiempirical method of calculation of the stability boundary by the thermodynamic data related to the stable states region of a solid body is described. In the cases of argon and natrium, the stability boundary is calculated for a wide range of temperatures and pressures. Analysis of the properties of neon, argon, krypton, and xenon crystals in these variables indicates that the law of corresponding states holds for these substances.     

磁场中非广延相对论费米系统的统计性质

基于广义外势中的非广延统计理论,运用理论解析与数值模拟方法,研究磁场中非广延极端相对论费米气体的热力学性质,给出总能、热容量、化学势的解析式,分析非广延参数、极端相对论效应、磁场及温度对系统热力学性质的影响机理.研究显示,非广延参数不仅对热力学性质有直接的影响,而且也影响着磁场的物理效应. 随温度的升高,非广延参数及磁场对热力学性质的影响均被放大.极端相对论效应对化学势及热容量有特别显著的影响.     

Calculation of thermodynamic properties for the high-temperature phase of C70 fullerene

An approach of calculating thermodynamic properties of the high-temperature modification of C₆₀ is extended to C₇₀. For the intermolecular forces we use the potential proposed by Verheijen et al. which has been derived by summing Girifalco potentials over the 25 pairs of interacting atomic shells in each pair of molecules. We have calculated the normal isobar of the fcc phase which is dominant at high temperatures and its spinodal point. Taking into account available information about the vibrational spectrum of the C₇₀ molecule, thermodynamic properties have been calculated, including components of the elastic tensor.     

Magnetic properties of a relativistic plasma

On the basis of thermodynamic functions calculated in closed form, the magnetic properties of an equilibrium relativistic plasma in fields of arbitrary magnitude are studied in both the Boltzmann and quantum cases. It is shown that, for a relativistic degenerate gas of free electrons, the de Haas-van Alphen effect will remain.     

Investigation of the Models of Magnetic Dendrimers by the Wang–Landau Method

Physics of the Solid State - The thermodynamic properties of the models of magnetic dendrimers were studied by the Monte Carlo method. The system state density is calculated; the ground state...     

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     

Thermodynamic properties of the exactly solvable transverse Ising model on decorated planar lattices

The generalized mapping transformation technique is used to obtain the exact solution for the transverse Ising model on decorated planar lattices. Within this scheme, the basic thermodynamic quantities are calculated for different planar lattices with arbitrary spins of decorating atoms. The particular attention has been paid to the investigation of transverse-field effects on magnetic properties of the system under investigation. The most interesting numerical results for the phase diagrams, compensation temperatures and several thermodynamic quantities are discussed in detail for the ferrimagnetic version of the model.     

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.     

反常磁矩对弱磁场弱相互作用费米气体热力学性质的影响

考虑费米子的反常磁矩, 运用赝势法和热力学理论, 导出弱磁场中弱相互作用费米气体自由能的解析式, 以此为基础给出高温和低温情况下系统热力学性质, 分析反常磁矩对热力学性质的影响机理. 研究表明: 反常磁矩对热力学性质的影响与温度相关, 而且这种影响随温度的上升在低温区是增大的, 在高温区是减小的; 对于系统的化学势、内能, 反常磁矩加强了磁场的影响, 弱化了相互作用的影响; 对于系统的热容量, 反常磁矩在低温区使其减小, 在高温区使其增加.     

Phase transition and thermodynamics of thorium from first-principles calculations

We report on the first-principles study of the phase transition and thermodynamic properties of the thorium metal (Th) within the framework of quasiharmonic approximation. The structural properties of Th under pressure are well reproduced. It is found that the fcc–bct phase transition occurs at 70 GPa. Based on our calculated phonon dispersion curve that is in good agreement with experiment, the thermal equation of state and thermodynamic properties, such as thermal pressure, heat capacity and entropy are obtained. All the properties of Th under high pressure and high temperature are predicted successfully.     

Change in the Thermodynamic Properties of a Si–Ge Solid Solution at a Decrease of the Nanocrystal Size

Physics of the Solid State - The equation of state and the thermodynamic properties of the substitutional solid solution Si0.5‒Ge0.5 are calculated in the framework of the “ medium...     

Linearized tensor renormalization group algorithm for the calculation of thermodynamic properties of quantum lattice models

A linearized tensor renormalization group algorithm is developed to calculate the thermodynamic properties of low-dimensional quantum lattice models. This new approach employs the infinite time-evolving block decimation technique, and allows for treating directly the transfer-matrix tensor network that makes it more scalable. To illustrate the performance, the thermodynamic quantities of the quantum XY spin chain as well as the Heisenberg antiferromagnet on a honeycomb lattice are calculated by the linearized tensor renormalization group method, showing the pronounced precision and high efficiency.     

Investigation of the interatomic interaction and structure in liquid metals by the pseudopotential method

The calculation of the interatomic interaction by the pseudopotential method with different models for the form factors has been considered, and the effect of the kind of screening of the electron gas on the form of the potential has been investigated. The potentials of the pair interaction which were calculated have been used to solve the Bogolyubov-Born-Green and the Percus-Yevick integral equations for the radial distribution function. Questions about the applicability of this method for computing the structure and thermodynamic properties of liquid metals are discussed.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 44–49, November, 1979.     

The density of states for an antiferromagnetic Ising model on a triangular lattice

The Wang-Landau algorithm is an efficient Monte Carlo approach to the density of states of a statistical mechanics system. The estimation of state density would allow the computation of thermodynamic properties of the system over the whole temperature range. We apply this sampling method to study the phase transitions in a triangular Ising model. The entropy of the lattice at zero temperature as well as other thermodynamic properties is computed. The calculated thermodynamic properties are explained in the context of the magnetic phase transition.