双离子成份等离子体的离子声色散关系

 以离子温度与电子温度之比为参数,将等离子体介电函数作展开,由此解析地求解了双离子成分等离子体的离子声快、慢波模的色散关系。与现有的其它解析理论相比较,所得到的解析公式更加准确。     

电子和负离子的反射运动对碰撞电负性磁鞘的影响

研究了鞘层中电子和负离子的反射运动对碰撞电负性磁鞘玻姆判据和鞘层结构的影响.通过理论推导得到了考虑鞘层中电子和负离子的反射运动时鞘层玻姆判据表达式,并通过数值模拟得到了电子和负离子采用玻尔兹曼模型和反射运动模型时离子马赫数的下限随参数的变化曲线以及鞘层中带电粒子密度的分布曲线.结果表明,电子和负离子的反射运动模型和玻尔兹曼模型离子马赫数的上限完全相同,下限表达式不同,反射运动模型中下限还与基板电势有关,且随着基板电势值的增加而增大,达到与玻尔兹曼分布中相同值后保持不变,随着鞘边负离子浓度和温度的不同达到最大值的速度不同;离子马赫数的下限在玻尔兹曼和反射运动模型中都随鞘边负离子浓度的增加和温度的降低而减小,只是在反射运动模型中的最大值要小;两种模型中离子马赫数的下限都随鞘边电场的增加而增加,但在玻尔兹曼模型中增加得更快最终值更大;两种模型离子马赫数的下限都随碰撞参数或磁场角度的增加而降低,但在玻尔兹曼模型中降低更快,随着碰撞参数或者磁场角度的增加两种模型中离子马赫数的下限趋于一致;当基板电势值较小时,电子和负离子的反射运动对鞘层结构影响较大,当基板电势值较大时电子和负离子反射运动对鞘层中带电粒子密度分布的影响很小.     

谐振势阱中旋转广义玻色系统的热力学性质

以非广延Tsallis统计理论为基础,导出了广义玻色-爱因斯坦统计分布表达式,并用其分别讨论了三维和二维谐振势阱约束的旋转广义玻色气体的热力学性质.结合系统粒子数、玻色-爱因斯坦凝聚(BEC)临界温度、基态粒子占据率和比热等物理量的解析表达式,分析了非广延参数和势阱旋转频率等因素对系统热力学性质的影响.     

玻色-爱因斯坦凝聚态的结构理论研究系列之一:玻色-爱因斯坦凝聚态的复合表示理论

针对近零温度下玻色-爱因斯坦凝聚态的特点,建立了复合原子表示模型.提出了复合原子的概念,研究发现复合原子具有一定的零点半径与结合能,得出了相应的表达式.认为该物态作为一个宏观量子态的说法具有相对性,应该据研究角度而定.同时,给出了二个分离的玻色-爱因斯坦凝聚态之间产生1/R型作用势的几种情况,为同类实验提供了理论依据.     

线型离子阱中空间电荷效应的理论分析

线型离子阱中的离子在射频场作用下做宏观的久期运动,久期运动频率与实验参数有关.但当离子阱中囚禁大量同种电荷的离子时,空间电荷效应会导致离子间存在相互排斥的库仑力,使离子的运动频率发生漂移.本文通过求解泊松方程计算了空间电荷产生的附加电场的解析表达式,在小振动近似下理论计算了该附加电场对久期运动频率的影响,模拟了不同离子云中心密度下久期频率的漂移,讨论了离子云的数目、温度与实验参数之间的关系.对用离子阱进行的频标实验、碰撞实验和其他方面的研究都具有重要的指导意义.     

在破缺媒介中通过偏压增强粒子扩散

研究了偏压控制下的粒子在破缺媒介中的扩散动力学.基于平均首次通过时间理论导出了粒子在偏压破缺势场中的有效扩散系数的近似表达式.结果显示粒子的有效扩散系数被显著地增大,用粒子概率密度分布函数的波包展宽对此机制给出了解释.进一步,本文提出有效动力学温度和有效阻尼相结合的概念,对爱因斯坦扩散关系进行了推广.     

LiH晶体中离子间多体相互作用与高压下状态方程研究

在计算LiH晶体结合能时,将离子间多体关联效应和离子压缩效应当作两个独立的物理机理同时引入晶体能量表达式,未引入可调参数而直接计算电子交换能.结果表明多体交换关联效应对体系的常压和高压特性都具有显著影响.当考虑最邻近和次邻近离子贡献时,等温状态方程的计算结果与实验观测数据在0—90 GPa压力范围相一致. 关键词： LiH晶体 状态方程 多体交换作用     

爱因斯坦转盘上的热平衡及其时空对偶性

分别用狭义和广义相对论解出了爱因斯坦转盘上的热平衡流体系统内固有温度对柱坐标的依赖关系T0(ρ).结果表明,运动温度的收缩只与子系统的速度有关而与加速度无关.考虑到引力场中坐标温度的均恒性,爱因斯坦转盘与早期宇宙的时空对偶性直接给出宇宙介质固有温度反比于标度因子R(t)的结论. 关键词： 热平衡 弯曲时空 坐标温度 早期宇宙     

光格中旋量玻色-爱因斯坦凝聚的高阶非线性孤子激发

研究了一维光格中旋量玻色-爱因斯坦凝聚体的高阶非线性作用下的孤子激发,得出了用椭圆积分表示的明孤子解和特定参数条件下的暗孤子解析解,并求得了能量表达式.     

液体的内压和内能的统计热力学理论

利用分布函数理论导出了液体的内能和内压公式。液体的内压和过剩内能可以表示成体积的幂级数形式,其中的系数可以用多体相互作用势和多体径向分布函数表出,它们仅仅与温度有关。讨论了液体仅存在第n次多体相互作用势情的内压和过剩内能的表达式,结果与Egelstaff的微扰理论结果具有相同的形式,不仅给出了相应参数的表达式而且适用于多体相互作用较强的情形,定义了物性参数α（T）和m,得到的液体过剩内能和内压的表达式与Frank实验结果具有相同的形式,其结果不仅给出了参数α（T）和m的表达式,而且指出了Frank的过剩内能和内压公式只适用于参数α（T）和m与体积无关的液体。     

First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond

The elastic constants and thermodynamic properties of diamond are investigated by using the CRYSTAL03 program. The lattice parameters, the bulk modulus, the heat capacity, the Grüneisen parameter, and the Debye temperature are obtained. The results are in good agreement with the available experimental and theoretical data. Moreover, the relationship between V/V₀ and pressure, the elastic constants underhigh pressure are successfully obtained. Especially, the elastic constants of diamond under high pressure are firstly obtained theoretically. At the same time, the variations of the thermal expansion α with pressure P and temperature T are obtained systematically in the ranges of 0-870 GPa and 0-1600 K.     

Isoconfigurational elastic constants and liquid fragility of a bulk metallic glass forming alloy

Samples of Zr(46.25)Ti(8.25)Cu(7.5)Ni(10)Be(27.5) were isothermally annealed and quenched near the glass transition temperature and studied by the pulse-echo overlap technique. The shear modulus G of the samples shows a strong reversible dependence on annealing temperatures and, thus, on the specific configurational potential energy of the equilibrium liquid. The low-T dependence of G of the configurationally frozen glasses shows linear temperature dependence as expected by Debye-Grüneisen theory. The T dependence of G in the liquid state is directly related to the viscosity and fragility of the liquid.     

Ab initio calculations of the thermodynamic parameters of lithium, sodium, and potassium oxides under pressure

The parameters of the equation of state and Grüneisen parameters for lithium, sodium, and potassium oxides have been calculated in the generalized gradient approximation of the density functional theory using a linear combination of atomic orbitals with the CRYSTAL09 software package. The frequencies of long-wavelength normal mode vibrations have also been calculated and the dependence of these frequencies on the pressure has been established. The Debye temperature has been determined from the elastic characteristics of the compounds. The dependences of the Debye temperature, compressibility, thermodynamic potential, entropy, specific heat, thermal expansion coefficient, and thermal conductivity coefficient on the pressure in the range from ?3 to ?15 GPa and on the temperature have been calculated in the quasi-harmonic Debye model. The results obtained are in satisfactory agreement with the available reference and experimental data.     

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.     

静高压加载下LY12铝的超声测量与等温状态方程

 利用“脉冲回波重合法”测量了多晶LY12铝在流体静压加载下的纵波与横波声速随压力的变化。并根据较低压力（<0.5 GPa）下的超声测量数据所确定的零压弹性模量及其对压力的偏导数,导出了LY12铝的Murnaghan、Birch-Murnaghan、Vinet三种不同形式的等温状态方程,发现由超声测量数据导出的Vinet 状态方程能很好地描述面心立方（fcc）结构的铝与铝合金在较高压力（约200 GPa）下的压缩特性。此外,由超声数据计算了LY12铝在室温常压条件下的Debye温度为430.97 K、热力学Grüneisen系数为2.025、平均声模Grüneisen系数为2 379。     

Phonon-limited transport coefficients in extrinsic graphene

The effect of electron-phonon scattering processes on the thermoelectric properties of extrinsic graphene was studied. Electrical and thermal resistivity, as well as the thermopower, were calculated within the Bloch theory approximations. Analytical expressions for the different transport coefficients were obtained from a variational solution of the Boltzmann equation. The phonon-limited electrical resistivity ρ(e-ph) shows a linear dependence at high temperatures and follows ρ(e-ph) ~T(4) at low temperatures, in agreement with experiments and theory previously reported in the literature. The phonon-limited thermal resistivity at low temperatures exhibits a ~T dependence and achieves a nearly constant value at high temperatures. The predicted Seebeck coefficient at very low temperatures is Q(T) ~ Π(2)k(2)_(B)/T(3eE_(F), which shows a n(-1/2) dependence with the density of carriers, in agreement with experimental evidence. Our results suggest that thermoelectric properties can be controlled by adjusting the Bloch-Grüneisen temperature through its dependence on the extrinsic carrier density in graphene.     

Pressure behaviour and thermal expansion of NiMnSb from first principles calculations

A computational study of the pressure and thermal behaviour of NiMnSb within the framework of density functional theory and the Debye-Grüneisen model is reported. The theoretical values of equilibrium lattice parameter, bulk modulus, its pressure derivative, Debye temperature, Grüneisen constant and coefficient of thermal expansion are estimated from electronic structure calculated by the full-potential nonorthogonal local-orbital minimum basis method (FPLO). The bulk modulus and its pressure derivative have been computed using the Murnaghan form of the equation of states. The volume-temperature dependence was obtained by minimisation of the free energy as a sum of the total energy of the rigid lattice and the free energy of the vibration lattice. The thermal expansion coefficient for the studied NiMnSb, obtained within the Debye theory including anharmonicity, is in good agreement with experimental results.     

The Debye temperature and Grüneisen parameter of the CaLa<Subscript>2</Subscript>S<Subscript>4</Subscript>-La<Subscript>2</Subscript>S<Subscript>3</Subscript> system

The thermal expansion coefficient of solid solutions in the CaLa₂S₄-La₂S₃ system at a temperature of 300 K is investigated experimentally. The Debye temperature, the Grüneisen parameter, and the isothermal compressibility coefficient of solid solutions in the system under investigation are determined from the experimental thermal expansion coefficient. It is demonstrated that, upon substitution of calcium ions for cation vacancies in La₂S₃, the Debye temperature decreases, the isothermal compressibility coefficient increases, and the Grüneisen parameter remains constant for all compositions in the CaLa₂S₄-La₂S₃ system. A correlation between the ionic radii of Ca²⁺ and La³⁺, the concentration of cation vacancies, and the rigidity of the lattice, on the one hand, and the Debye temperature, the Grüneisen parameter, and the isothermal compressibility coefficient, on the other, is revealed for the studied samples.     

高温高压下Zr2AlC的结构及热学性质的第一性原理

利用密度泛函理论研究了高温高压下Zr₂AlC的结构和热力学性质,计算得到Zr₂AlC的晶格参数与实验值符合较好．研究了Zr₂AlC的弹性常数、体模量、剪切模量和杨氏模量等力学性质随压力变化的趋势．同时研究了维氏硬度随压力的变化趋势．通过计算得到的杨氏模量预测了Zr₂AlC的弹性各向异性．最后,基于准简谐德拜模型,成功预测了Zr₂AlC的德拜温度、热容、热膨胀系数和Grüneisen参数随着压强和温度的变化关系.     

Thermal properties of high-k Hf_1-xSi_xO₂

Classical atomistic simulations based on the lattice dynamics theory and the Born core-shell model are performed to systematically study the crystal structure and thermal properties of high-k Hf1-xSixO2 . The coefficients of thermal expansion, specific heat, Grneisen parameters, phonon densities of states and Debye temperatures are calculated at different temperatures and for different Si-doping concentrations. With the increase of the Si-doping concentration, the lattice constant decreases. At the same time, both the coefficient of thermal expansion and the specific heat at a constant volume of Hf1-xSixO2 also decreases. The Grneisen parameter is about 0.95 at temperatures less than 100 K. Compared with Si-doped HfO2 , pure HfO2 has a higher Debye temperature when the temperature is less than 25 K, while it has lower Debye temperature when the temperature is higher than 50 K. Some simulation results fit well with the experimental data. We expect that our results will be helpful for understanding the local lattice structure and thermal properties of Hf1-xSixO2 .