Structural and thermodynamic properties of AlB2 compound

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB₂ compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \Theta_D and the heat capacity C_V on pressure P and temperature T.     

镧系金属一氢化物有效芯势研究

采用Cundari和Stevens等推导的有效芯势对镧系金属一氢化物进行了理论计算，以探讨镧系金属元素与氢的相互作用。结果表明所有镧系金属一氢化物基态时理论上是稳定的，最稳定的是SmH,最不稳定的是DyH;键长计算结果显示，基态时镧系金属一招兵买马花物有独立王国 收缩现象发生；红外振动频率理论计算值与实验结果一致；成键轨道中，金属原子轨道的贡献主要是s轨道和d轨道：从CeH至ErH(GdH)例外）随着外层电子的增加s轨道成分逐渐增大d轨道成分逐渐减小；从TmH和LuH（包括GdH)，成键轨道中金属原子轨道的贡献主要是d轨道，约为90％；约大多数镧系金属一氧化物的成键轨道中金属原子轨道f成分小于1％。     

The effects of doubly excited states on ionization balance

The effects of highly doubly excited states on ionization balance are investigated. In the calculation, A Collisional-Radiative model in Detailed-Configuration-Accounting (DCA) is applied to population calculations for NLTE plasmas. Configuration-averaged rate coefficients that needed in the rate equations are obtained based on the first order perturbation theory. The Hatree-Fock-Slater self-consistent-field method is used to calculate the electron wave functions. The mean ionization stage of high-Z plasma Lu is presented. The comparison shows that the mean ionization stage increases more than 3 stages when doubly excited states 5l6l' and 5l5l' are not included in the population calculations.     

理想气体在热力学中的作用

指出热力学理论是普遍的,不依赖于理想气体.理想气体为热力学理论提供了一个简单的实例,为测量热力学温度提供了一种简单的温度计.     

用不确定度评价测量结果中的有效自由度的作用

论述了有效自由度的计算方法及有效自由度量值在分析测量结果中的应用。     

纳米MOSFET迁移率解析模型

从玻尔兹曼方程出发，重新计算了纳米MOSFET沟道内的载流子所服从的分布函数，特别是考虑了纳米MOSFET横向电场和纵向电场之间的相互作用，并且以得到的非平衡状态下的分布函数为基础，考虑载流子寿命和速度的统计分布，给出了纳米MOSFET载流子迁移率的解析表达式.通过与数值模拟结果进行比较和分析，该迁移率解析模型形式简洁、物理概念清晰，且具有相当精度. 关键词： 玻尔兹曼方程 纳米MOSFET 迁移率 沟道有效电场     

Projection of Markov Measures May Be Gibbsian

We study the induced measure obtained from a 1-step Markov measure, supported by a topological Markov chain, after the mapping of the original alphabet onto another one. We give sufficient conditions for the induced measure to be a Gibbs measure (in the sense of Bowen) when the factor system is again a topological Markov chain. This amounts to constructing, when it does exist, the induced potential and proving its Hölder continuity. This is achieved through a matrix method. We provide examples and counterexamples to illustrate our results.     

Ergodic properties and thermodynamic behavior of elementary reversible cellular automata. I. Basic properties

This is the first part of a series devoted to the study of thermodynamic behavior of large dynamical systems with the use of a family of fully-discrete and conservative models named elementary reversible cellular automata (ERCAs). In this paper, basic properties such as conservation laws and phase space structure are investigated in preparation for the later studies. ERCAs are a family of one-dimensional reversible cellular automata having two Boolean variables on each site. Reflection and Boolean conjugation symmetries divide them into 88 equivalence classes. For each rule, additive conserved quantities written in a certain form are regarded as a kind of energy, if they exist. By the aid of the discreteness of the variables, every ERCA satisfies the Liouville theorem or the preservation of phase space volume. Thus, if an energy exists in the above sense, statistical mechanics of the model can formally be constructed. If a locally defined quantity is conserved, however, it prevents the realization of statistical mechanics. The existence of such a quantity is examined for each class and a number of rules which have at least one energy but no local conservation laws are selected as hopeful candidates for the realization of thermodynamic behavior. In addition, the phase space structure of ERCAs is analyzed by enumerating cycles exactly in the phase space for systems of comparatively small sizes. As a result, it is revealed that a finite ERCA is not ergodic, that is, a large number of orbits coexist on an energy surface. It is argued that this fact does not necessarily mean the failure of thermodynamic behavior on the basis of an analogy with the ergodic nature of infinite systems.     

双氯芬酸钠与牛血清白蛋白结合反应的特征

在模拟人体生理条件下,采用荧光光谱和紫外 可见吸收光谱法研究了双氯芬酸钠与牛血清白蛋白的结合反应.实验结果显示,双氯芬酸钠对牛血清白蛋白有较强的荧光猝灭作用,该猝灭过程主要为静态荧光猝灭过程;二者结合常数KLB=2.167×105mol·L-1;二者的结合位置距212位色氨酸2.13nm;同时,由结合反应的热力学参数得出二者作用力主要是氢键或VanderWall's力.     

Yb3+掺杂铝氟磷酸盐玻璃的光谱和激光性能

研究了Yb3 掺杂铝氟磷酸盐 (AFP)玻璃的吸收光谱、荧光光谱 ,测量了Yb3 离子的荧光有效线宽 (Δλeff>5 5nm)以及2 F5 2 能级的荧光寿命 (τmax=2ms)及随掺杂浓度的变化 .应用倒易法计算了Yb3 的发射截面 ,其发射截面可达 0 6 6 82 3pm2 ,且激光增益系数τfσemi达 1 2 89ms.pm2 .评估了Yb3 在AFP玻璃中的激光性能 ,发现其具有较理想的激发态最小粒子数 (0 15 )、饱和抽运强度 (8 3kW cm2 )和最小抽运强度 (1 2 4 5kW cm2 )值及良好的热稳定性 .研究结果表明掺Yb3 氟磷酸盐玻璃是实现高功率超短可调谐激光器的理想增益介质 .