Thermodynamic properties of cubic ZrC under high pressure from first-principles calculations

The elastic and thermodynamic properties of Zirconium carbide (ZrC) are investigated by ab initio plane-wave pseudopotential density function theory method. The obtained lattice constant, elastic constant and bulk modulus B are consistent with the experimental and theoretical data. Through the quasi-harmonic Debye model, the dependences of the normalized volume V/V ₀ and the bulk modulus B on pressure P, as well as the specific heat C _V on the temperature T are obtained successfully. The relationships of the thermal expansion α with temperature and pressure are also investigated, which indicate the temperature hardly has any effect on the thermal expansion α at high pressure. Supported by the National Natural Science Foundation of China (Grant No. 10776022)     

Thermodynamic properties of BaRuO3

We have investigated the specific heat, thermal expansion and thermodynamic properties of BaRuO₃ in rhombohedral, hexagonal and cubic phase using the modified rigid ion model (MRIM) by incorporating the effect of lattice distortions. The calculated Debye temperature, specific heat and other thermal properties reproduce well with the available experimental data, implying that MRIM represents properly the nature of the perovskite-type BaRuO₃. Besides, we have reported the thermal expansion (α), bulk modulus (B), cohesive energy (?), molecular force constant (f), Reststrahlen frequency (υ), Debye temperature (θ _D), and Gruneisen parameter (γ).     

Kiselev黑洞的热力学性质和物质吸积特性

本文考虑带有黑洞视界和宇宙视界的Kiselev时空.研究以黑洞视界和宇宙视界为边界的系统的热力学性质.统一地给出了两个系统的热力学第一定律;在黑洞视界半径远小于宇宙视界半径的情况下,近似地计算了通过宇宙视界和黑洞视界的热能.然后,探讨Kiselev时空的物质吸积特性.在吸积能量密度正比于背景能量密度的条件下给出黑洞的吸积率,讨论了黑洞吸积率与暗能量态方程参数的关系.     

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.     

超小金属粒子的热力学性质

超小金属粒子系综的热力学性质受到分离电子能级分布和能级关联的影响。在考虑能级统计后，数值计算了含有奇数或偶数个电子的超小金属粒子正则系综的电子比热和自旋磁化率，并讨论了其低温和高温特征。作为例子，本文数值纳米铝粒子的电子比热和自旋磁化率。     

非对易相空间中谐振子体系热力学性质的探讨

2000年以来, 有关非对易空间的各种物理问题一直是研究的热点, 并在量子力学、场论、凝聚态物理、天体物理等各领域中已被广泛地探讨. 采用统计物理方法讨论非对易效应对谐振子体系热力学性质的影响. 先以对易相空间中确定二维和三维谐振子的配分函数求出谐振子体系的热力学函数; 非对易相空间中的坐标和动量通过坐标-坐标和动量-动量之间的线性变换而以对易相空间中的坐标和动量来表示; 最终以非对易相空间中求出配分函数来讨论非对易效应对谐振子体系热力学性质的影响. 结果显示, 在非对易相空间中谐振子体系的配分函数和熵表达式均包含因非对易引起的修正项. 从分析结果得出如下结论: 非对易效应对谐振子的配分函数和熵函数等微观状态函数有一定的影响, 但对谐振子体系的内能、热容量等宏观热力学函数没有影响. 研究结果只是对应于满足玻尔兹曼统计的经典体系, 对于满足费米-狄拉克和玻色-爱因斯坦统计的量子体系需进一步推广研究.     

Li-N-H储氢体系热力学性质的第一性原理研究

基于密度泛函理论的第一性原理方法, 系统地研究了Li-N-H储氢过程中各个化合物的晶胞参数、生成焓和化学反应焓. 结果发现优化后的晶格参数与先前的理论和实验研究符合得很好. 通过计算Li₃N, LiH, LiNH₂和Li₂NH在298 K的生成焓分别为-168.7, -81.0, -173.0和-190.8 kJ/mol, 进而计算得到整个储氢反应过程在T=298 K时反应焓为78.5 kJ/mol H₂, 这和他人计算得到T=300 K的结果75.67 kJ/mol H₂非常接近. 最后, 给出了储氢两步反应过程分别在T=298 K时的反应焓, 这些结果都与实验和他人理论计算得到的数据符合较好. 关键词： 第一性原理 热力学性质 Li-N-H 体系 反应焓     

纳米多孔银力学性能表征分子动力学模拟

纳米多孔金属拥有优异的物理、化学性能,在众多领域中极具应用前景.相关力学性能的认知是实现其功能化应用的重要基础之一.基于分子动力学模拟,以三种拓扑结构(立方体结构、金刚石结构、螺旋体结构)的纳米多孔银为对象,研究了单轴拉伸下的力学响应,探讨了拓扑结构和相对密度与其力学性能的内在联系.仿真结果表明,纳米多孔银的极限强度和杨氏模量随相对密度增大而增大的同时,还紧密地依赖于拓扑结构.其中,金刚石结构与螺旋体结构的模量随相对密度的变化趋势较为相近,而螺旋体结构中螺旋形式的孔棱在受力拉直的过程中抵抗变形,表现出相对较好的塑性.立方体结构中,孔棱分布形式单一,抵抗变形的能力较弱,模量值较低.同一相对密度下,金刚石结构的强度最大,立方体结构次之,螺旋体结构最小.金刚石结构中,交错的孔棱间形成三角骨架结构,具有一定的稳定性,表现出相对较高的强度.     

Thermodynamic and magnetic properties of the electron gas in the inhomogeneous magnetic field Hr−1

The nonrelativistic and relativistic energy eigenvalues of the electron in the inhomogeneous magnetic fieldH _z =Hr ⁻¹,r=(x ² +y ²)^1/2 are derived in a form displaying the explicit spin dependence. The possibility of magnetic hydrogen atom formation and the spontaneouse ⁺ e ⁻ pair creation following from these eigenvalues is mentioned. The expressions for pressure, energy, particle number and magnetic moment of an electron gas in this IMF are calculated in the degenerate limit. The possibility of spontaneous magnetisation,i.e., ferromagnetic behaviour, is established. Further, the pressure of the electron gas in the same type of fields is an order of magnitude higher than those in a homogeneous magnetic field and crossed homogeneous electric and magnetic fields for comparable field strengths.     

Thermodynamic Properties and Thermodynamic Geometries of Black p-Branes

The heat capacity and the electric capacitance of the black p-branes(BPB) are generally defined,then they are calculated for some special processes.It is found that the Ruppeiner thermodynamic geometry of BPB is flat.Finally,we give some discussions for the flatness of the Ruppeiner thermodynamic geometry of BPB and some black holes.     

Thermodynamic properties of two-dimensional charged spin-1/2 Fermi gases

Based on the mean-field theory, we investigate the thermodynamic properties of the two-dimensional (2D) charged spin-1/2 Fermi gas. Landé factor g is introduced to measure the strength of the paramagnetic effect. There is a competition between diamagnetism and paramagnetism in the system. The larger the Landé factor, the smaller the entropy and specific heat. Diamagnetism tends to increase the entropy, while paramagnetism leads to the decrease of the entropy. We find that there exists a critical value of Landé factor for the transition point due to the competition. The entropy of the system increases with the magnetic field when g < 0.58. With the growth of paramagnetism, when g > 0.58, the entropy first decreases with the magnetic field, then reaches a minimum value, and finally increases again. Both the entropy and specific heat increase with the temperature, and no phase transition occurs. The specific heat tends to a constant value at the hightemperature limit, and it approaches to zero at very low temperatures, which have been proved by the analytical calculation.     

随机横场与晶场作用混合自旋系统的热力学性质

利用有效场理论和切断近似，在伊辛模型的框架内考虑随机横场与晶场作用的混合自旋1/2 和自旋1系统的热力学性质。重点研究了晶场、横场和随机浓度对混合自旋系统相变的影响 ，研究发现在随机横场条件下，较小的晶场存在并不能改变临界横场阈值；取较大横场值时 在某些随机浓度的范围内出现重入相变现象，而取较小横场值时则没有出现重入相变现象。 给出了有关相图并进行了讨论。 关键词： 混合自旋系统 伊辛模型 热力学性质 随机横场     

Magnetic field dependence of Sommerfeld coefficient and penetration depth in NdFeAsO1−XFX single crystal

Anisotropic properties of Sommerfeld coefficient and penetration depth for single crystal NdFeAsO_1?xF_x has been studied by using modified phenomenological Ginzburg–Landau (GL) theory. In the above two-band superconducting system, the calculated value of Sommerfeld coefficient shows very close proximity with the experimental result as reported by Welp. Further, anisotropic ratio of penetration depth also calculated and reported for this system. The results of anisotropic properties of the above superconducting system implied that modified GL-theory in the form presented here can be applicable to the above superconducting system.     

Thermodynamic properties of 3C-SiC

In the present paper, we report on the results of various thermodynamic properties of 3C-SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as im- plemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermody- namic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results.     

Effects of a finite number of particles on the thermodynamic properties of a harmonically trapped ideal charged Bose gas in a constant magnetic field

We investigate the thermodynamic properties of an ideal charged Bose gas confined in an anisotropic harmonic potential and a constant magnetic field. Using an accurate density of states, we calculate analytically the thermodynamic potential and consequently various intriguing thermodynamic properties, including the Bose–Einstein transition temperature, the specific heat, magnetization, and the corrections to these quantities due to the finite number of particles are also given explicitly. In contrast to the infinite number of particles scenarios, we show that those thermodynamic properties,particularly the Bose–Einstein transition temperature depends upon the strength of the magnetic field due to the finiteness of the particle numbers, and the collective effects of a finite number of particles become larger when the particle number decreases. Moreover, the magnetization varies with the temperature due to the finiteness of the particle number while it keeps invariant in the thermodynamic limit N →∞.     

Effect of heavy cation doping on thermal properties of LaMnO3

Effect of heavy cation doping (Ca²⁺ at the A-site) on the thermal properties of perovskite LaMnO₃ has been investigated using the Rigid Ion Model (RIM)). As strong electron-phonon interactions are present in these compounds, the lattice part of the specific heat deserves proper attention. The specific heat of magnetoresistance compound La_0.25Ca_0.75MnO₃ as a function of temperature (10 K ≤ T ≤ 300 K) is reported. Our results on specific heat are in good agreement with the measured values of specific heat at lower temperatures. In addition, the results on the cohesive energy (ϕ), molecular force constant (f), Restrahalen frequency (ν ₀), Debye temperature (Θ _D) and Gruneisen parameter (γ) are also discussed.      

Elastic and Thermodynamic Properties of CdSe from First-Principles Calculations

The lattice parameters, bulk modulus, phase transition pressure, and temperature dependencies of the elastic constants cij of CdSe are investigated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of Density Functional Theory （DFT）. It is found that the phase transitions from the ZB structure to the RS structure and from WZ structure to RS structure are 2.2 GPa and 2.8 GPa, respectively. Our results agree well with the available experimental data and other theoretical results. The aggregate elastic modulus （B, G, E, A ）, the Poisson＇s ratio （v）, the Griuneisen parameter （γ）, the Debye temperature θD on pressure and temperature are also successfully obtained.     

Anisotropic and isotropic phases of polymer melts

The melting mechanism of polymer crystals is proposed. It is assumed that the melting happens due to forming supervacancies. This mechanism leads the appearance of anisotropic phase of a melt. It is shown that two phases—anisotropic and isotropic—can exist in polymer melts.     

极端条件下6Li2O的热力学性能与电子结构

 采用密度泛函理论与准谐振德拜模型研究了面心立方相的⁶Li₂O在极端条件下的热力学性质与电子结构。结果表明: ⁶Li₂O的热膨胀系数在任何温度下都随压强增加明显降低,但仅当压强较低(低于40 GPa)时,温度对6Li2O的热膨胀系数的影响才明显;O原子半径随压强增大而迅速降低,而随温度的变化并不明显;在低压条件下(低于40 GPa),带隙随温度的升高缓慢降低;而在高压条件下(高于40 GPa),温度对带隙宽度的影响几乎可以忽略;无论在什么温度条件下,带隙宽度均随压强的增大而迅速增加。     

Elastic and Thermodynamic Properties of CdSe from First-Principles Calculations

The lattice parameters, bulk modulus, phase transition pressure, and temperature dependencies of the elastic constants c_ij of CdSe are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of Density Functional Theory (DFT). It is found that the phase transitions from the ZB structure to the RS structure and from WZ structure to RS structure are 2.2 GPa and 2.8 GPa, respectively. Our results agree well with the available experimental data and other theoretical results. The aggregate elastic modulus (B, G, E, A), the Poisson's ratio (υ), the Grüneisen parameter (γ), the Debye temperature Θ_D on pressure and temperature are also successfully obtained.