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.     

Opacity calculations for Non-Local-Thermodynamic-Equilibrium plasmas

In this paper, we presented a method to calculate the spectral-resolved opacity for Non-Local-Thermodynamic-Equilibrium (non-LTE) plasmas. By solving the rate equations, we get the population. In the rate equations, configuration-averaged rate coefficients are used and the cross sections are calculated based on the first-perturbation theory. Using the detailed configuration accounting with the term structures treated by the unresolved transition array model, we calculated the spectral-resolved opacity of Al plasmas. The results are compared with those of other theoretical models. From the comparison, we can see that the present results fit well with other models for low-Z plasmas. For high-Z plasmas, we will give detailed discussion in the future.     

X-ray calculations for a NLTE Ar plasma

A model is developed to calculate emission spectrum of non-local thermodynamic equilibrium(NLTE) plasmas. The Collisional-Radiative model is adopted for non-LTE population calculations. 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 electron wave functions. The present model is applied to the calculation of emissivity from a Ar plasma. The features of the spectra are in good agreement with those calculated by other theoretical models, but the data of the integrated emissivity differ by a factor 2～8.     

氢化钚与空气反应的热力学平衡计算

氢化钚与空气系统中有6个独立组分,即PuH2.7(s)、PuN(s )、Pu2O3(s)、N2(g)、O2(g)和H2(g)及4个元素,故有2 个独立反应。这两个反应的ΔG°<<0,计算表明：气相和固相质量衡算基本趋于平衡 ,与文献［6］实验结果相符。因而,氢化钚与空气反应极快。这对于钚材料的贮存有一定 参考意义。     

双温度氩-氮等离子体热力学和输运性质计算

获得覆盖较宽温度和压力范围内的等离子体热力学和输运性质是开展等离子体传热和流动过程数值模拟的必要条件.本文通过联立Saha方程、道尔顿分压定律以及电荷准中性条件求解等离子体组分;采用理想气体动力学理论计算等离子体热力学性质;基于Chapman-Enskog方法求解等离子体输运性质.利用上述方法计算了压力为0.1, 1.0和10.0 atm (1 atm=101325 Pa),电子温度在300—30000 K范围内,非局域热力学平衡(电子温度不等于重粒子温度)条件下氩-氮等离子体的热力学和输运性质.结果表明压力和非平衡度会影响等离子体中各化学反应过程,从而对氩-氮等离子体的热力学及输运性质有较大的影响.在局域热力学平衡条件下,计算获得的氩-氮等离子体输运性质和文献报道的数据符合良好.     

Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations

The lattice parameter, bulk modulus and its pressure derivative of the wurtzite-type aluminium nitride (w-AlN) are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the framework of Density Functional Theory (DFT). The calculated results are in good agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0}$ and $ c/c_{0}$, axial ratio $c/a$, normalized primitive-cell volume $V/V_{0}$, Debye temperature ${\it\Theta} _{\rm D} $ and heat capacity $C_{\rm V}$ on pressure $P $ and temperature $ T$ are obtained. It is found that the interlayer covalent interactions (Al-N bonds) are more (even a little) sensitive to temperature and pressure than intralayer ones (N--N bonds), which gives rise to a little lattice anisotropy in the w-AlN.     

非平衡大气辐射强度与透过率的Line-By-Line计算模式

导出了非局域热力学平衡(NLTE)大气辐射强度与透过率的基本公式,以及NLT和LTE的线强、光学厚度和透过率的关系。假设转动能级是热力学平衡(LTE)的,建立了一个精确的Line-by-LineNLTE辐射强度与透过率的有效算法来计算较高层行星大气红外活跃样品的辐射强度。计算了地球大气¹⁶O₃9.6μm带在白天、夜晚和NLTE、LTE条件下的临边光谱辐射强度、线积分辐射强度、带积分辐射强度和合成光谱辐射强度,揭示了NLTE辐射强度对LTE辐射强度有显著而重要的偏离。     

Pb-Sn合金及Pb的热力学性质的第一性原理计算

本文基于第一性原理的密度泛函理论(DFT)和密度泛函微扰理论(DFPT)方法,利用虚晶近似的计算方法研究了Pb-Sn合金的晶格结构、电子能带、声子能带及热力学性质,并用晶格能量差可与达到熔化温度时的振动能量相当的固-液相变机理研究了熔化温度,同时与所计算Pb的所有结果进行了对比.     

Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations

Structural, thermodynamic and electronic properties of zinc-blende AlN under pressure are investigated by first-principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AlN in the zinc-blende (ZB) and the rock-salt (RS) structures with pressure, we find the phase transition of AlN from ZB to RS structure occurs at 6.7 GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity C_V, Debye temperature Θ_D, Grüneisen parameter γ and thermal expansion coefficient α. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed.     

Emission spectra simulation of calcium plasmas in non-local thermodynamic equilibrium

We use previous high-quality experimental spectra to test the accuracy of atomic data and the validity of the collisional－radiative (CR) model used in this paper. The synthetic spectrum with electron temperature log T_e(K)=6.745 and electron density n_e=6.0×10^{13}cm^{-3}, which almost reproduces the experimental spectra, is presented. Nearly all the features of the experimental spectra were identified. The results of the CR modelling for the emission spectra of calcium plasmas all agree well with the measured spectral line intensities within the experimental error for most of the lines. Furthermore, we make the electron temperature diagnostic through the synthetic spectrum and population fractions of every ionization state as a function of charge state at different electron temperatures, as well as the electron density diagnostic through the intensity ratios of two lines of Be-like calcium and three lines of C-like calcium. A good agreement between the calculated values and the measured ones is found.     

First-principles calculations for transition phase and thermodynamic properties of GaAs

The transition phase of GaAs from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of about 16.3\,GPa, this fact is well consistent with the experimental data and other theoretical results. The dependences of the relative volume V/V₀ on the pressure P, the Debye temperature \Th and specific heat C_V on the pressure P, as well as the specific heat C_V on the temperature T are also obtained successfully.     

相变前的热力学平衡态对铁电液晶排列的影响

本实验选用ZLI-3654型铁电液晶(FLC)以及SE-3140型取向剂制备FLC器件样品,通过改变FLC相变过程中的降温速率以及相变前的热力学平衡态来研究FLC相变前的热力学平衡态对FLC排列的影响,共进行了十组实验.实验后,将FLC器件静态对比度进行比较,得出手性向列相到近晶A相(N^*-SmA)相变前的热力学平衡态对FLC实现均匀排列起着极其重要的作用的结论.实验结果表明:器件的静态对比度可高达620 ∶1, N^*-SmA相变前的热力学平衡态有利于形成高对比 关键词： 铁电液晶 降温速率 热力学平衡态 高对比度     

Hierarchy of equations for reduced density matrices in the case of thermodynamic equilibrium

A hierarchy of equations for s-particle density matrices at thermodynamic equilibrium is obtained, with the equation for the nonequilibrium density matrix as the starting point. When deducing the hierarchy the hypothesis of maximum statistical independence for the density matrices is used. The hierarchy obtained is an analogue of the classical equilibrium BBGKY hierarchy and goes over into it when . It is shown that thermodynamic quantities can be expressed in terms of functions that enter only into the first hierarchy equations. The hierarchy is analysed in detail in the case of a uniform fluid. As an example in which the equations can be solved easily enough, a hard-sphere system wherein triplet correlations are neglected is considered. Different approximations that can be used when solving the equations derived are discussed. Comparisons are made with the results of other theoretical treatments.     

固体物理学中平衡态的热力学条件分析

在具体分析和讨论肖特基缺陷热平衡浓度的热力学平衡条件的基础上,指出其热力学平衡条件是自由焓Φ最小的态;对于固体物理学中采用自由能F最小作为热力学平衡态的条件进行了分析和讨论,在压强为大气压或压强足够低的条件下,自由焓Φ最小近似为自由能F最小。     

A bound for the pressure integral in a plasma equilibrium

An interpolation inequality for the total variation of the gradient of a composite function is derived by applying the coarea formula. A bound for the pressure integral is studied by establishing ana priori estimate for a solution of the Grad-Shafranov equation of plasma equilibrium. A weak formulation of the Grad-Shafranov equation is given to include singular current profiles.     

Image denoising using trivariate prior model in nonsubsampled dual-tree complex contourlet transform domain and non-local means filter in spatial domain

Image denoising is always the basic problem of image processing, and the main challenge is how to effectively remove the noise and preserve the detailed information. This paper presents a new image denoising algorithm based on the combination of trivariate prior model in nonsubsampled dual-tree complex contourlet transformlet transform (NSDTCT) domain and non-local means filter (NLMF) in spatial domain. Firstly, NSDTCT is constructed by combining the dual-tree complex wavelet transform (DTCWT) and nonsubsampled directional filter banks (NSDFB). The noisy image is decomposed by using NSDTCT. Secondly, based on the correlation between the interscale and intrascale dependencies of NSDTCT coefficients, the distribution of the high frequency coefficients is modeled with the trivariate non-Gaussian distribution model. A nonlinear trivariate shrinkage function is derived in the framework of Bayesian theory, and then the denoised coefficients are obtained and inverse NSDTCT is performed to get the initial denoised image. Finally, NLMF is used to smooth the initial denoised image. Simulation experiment shows that our algorithm can obtain better performances than those outstanding denoising algorithms in terms of peak signal-to-noise ratio (PSNR), mean structural similarity (MSSIM) as well as visual quality.     

真空弧Ti-H等离子体热力学参数的原子发射光谱双温度研究

金属氢化物作阴极的真空弧离子源, 假设其放电产生双温度的非平衡态Ti-H等离子体, 其内部的气体解离过程和粒子电离过程分别由Culdberg-Waage解离方程和Saha电离方程进行描述, 结合原子发射光谱以及电荷准中性条件, 求出Ti-H等离子体的电子温度Te、重粒子温度Th和粒子数密度之后, 可更进一步对等离子体的质量密度、焓、比热容等热力学参数进行描述。在不同的电子数密度下, 研究各参数随变量（电子温度Te与重粒子温度Th的比值）变化的情况。计算结果显示：电子数密度已知, 随值升高, 除氢气分子数密度外, 等离子体温度和单原子粒子数密度的计算结果均变化甚微。高电子数密度时, 等离子体中单原子粒子占绝对优势, 热力学参数由其控制;低电子数密度下, 随值的升高, 等离子体逐步由单原子粒子占优势转为氢气分子占绝对优势, 热力学参数的变化情况表现出相同的规律。     

A complementary thermodynamic limit for classical Coulomb matter

The canonical equilibrium measure of classical two-component Coulomb matter with regularized interactions is analyzed in a finite volume. It is shown that, in the mean-field regime, the one-particle density is inhomogeneous on a new characteristic length scale _inh. For a system ofN positive andN negative particles, _inh and the characteristic length scale of correlations _corr (=Debye screening length) are related via _inh=(2N)^1/2 _corr. The major conceptual conclusion that is drawn from this is that one needs two nontrivial complementary thermodynamic limits to define the equilibrium thermodynamics of two-component Coulomb systems. One of them is the standard thermodynamic limit (infinite volume), where one takesN, _corr fixed. Its complementary limit is characterized byN, _inh fixed, and is a finite-volume inhomogeneous mean-field limit. The most prominent new feature in the mean-field thermodynamic limit, which is absent in the standard thermodynamic limit, is an anomalous first-order phase transition where the Coulomb system explodes or implodes, respectively. The phase transition is connected with the existence of a metastable plasma phase far below the ionization temperature.     

Temperature and electron density of soil plasma generated by LA-FPDPS

Electron temperature and electron number density are important parameters in the characterization of plasma. In this paper the electron temperature and electron number density of soil plasma generated by laser ablation combined with nanosecond discharge spark at different discharge voltages have been studied. Saha-Boltzmann plot and Stark broadening are used to determine the temperature and electron number density. It is proved that local thermal equilibrium is fulfilled in the nanosecond spark enhanced plasma. The enhanced optical emission, signal to noise ratio and the stability in term of the relative standard deviation of signal intensity at different spark voltages were investigated in detail. A relative stable discharge process was observed with use of a 10 kV discharge voltage under the carried experimental configuration.