Pb等离子体电子压强的自洽场计算

对含温有界自洽场平均原子结构中,用分波法和Fermi-Dirac统计处理自由电子.在计算电子压强时考虑了共振态和交换、库仑关联对压强的影响.以Pb为算例,计算了Pb在一些温度密度点下的电子压强,并将计算结果与TF、TFD(Thomas-Fermi-Dirac)等模型作了比较.     

Fe在高压下第一性原理计算的芯态与价态划分

采用基于密度泛函理论的平面波赝势方法的第一性原理计算，对过渡金属Fe元素进行自旋极化的总能量计算，能量计算精度取为平均每个原子0.01 eV.通过分析分波能带展宽与能带电子对总能量的贡献，讨论了在不同压强范围下第一性原理计算时Fe原子芯态与价态的合理划分.结果显示，当压强增加到约140 GPa时，3p电子对总能的贡献将不能忽略，而在地心压强下，3 s电子的贡献可以忽略. 关键词： 第一性原理计算 高压 芯态与价态     

Pb等离子体电子压强的自洽场计算

对含温有界自洽场平均原子结构中，用分波法和Fermi-Dirac统计处理自由电子。在计算电子压强时考虑了共振态和交换、库仑关联对压强的影响。以Pb为算例，计算了Pb在一些温度密度点下的电子压强，并将计算结果与TF、TFD(Thomas-fermi-Disc)等模型作了比较。     

W含温有界下状态方程参数的理论计算

在改进的Hartree-Fock-Slater原子模型的基础上，在中心场近似下用含能带效应的全动态电子判据处理自由电子与束缚电子的密度分布，提高了电子波函数、电子占据数等原子参数的计算精度.通过平均近似处理，给出了劈裂的能带，从而改善了物质电子状态方程的计算精度.结果部分详细计算了W元素的原子能量、电子压强、熵、定容热容及其它热力学参数     

高压下金属锂的电子结构

 本文采用正交化平面波方法和近自由电子模型计算了金属锂在压强分别为0、2、4 GPa时的能带、电子状态密度和费米能，讨论了压强对金属锂的电子结构的影响。     

改进的含温有界原子模型对金的电子物态方程的计算

在改进的含温有界原子模型基础上,在中心场近似下用分波法来处理部分自由电子密度分布函数.通过平均近似处理,给出劈裂的能带.在原子结构的自洽计算中采用能带重叠作为自由电子的动态判据.大量计算了Au的电子压强、能量、热容以及各种热力学系数. 关键词： 自洽场原子结构 状态方程 原子能量 电子压强     

0～15 GPa外压下ZnO结构相变的第一性原理研究

利用第一性原理的计算方法,结合热力学和弹性力学的计算详细分析0～15 GPa外压下ZnO的结构、弹性模量和电子结构.结果表明:在研究压强范围内,B4结构的ZnO能量始终比B3结构的低,但随着外压的增加,无论是B4结构还是B3结构,都会在一定压强下转变成B1结构.B4至B1的压强转变点为12.4 GPa,B3至B1的压强转变点是11.8 GPa.B4结构转变成B1结构的瞬间,体系体积缩小约17%.结果与已有的实验与理论结果相符.B4结构的ZnO剪切模量在6～8 GPa时急剧下降,与已有的实验和理论计算结果相符.电子结构特征表明,随着外压的增强,体系中Zn 3d电子与O 2p电子相互作用减弱.     

中低温稠密等离子体电子压强的自洽场计算

 对含温有界自洽场平均原子结构中自由电子的判据作了修改,用分波法和Fermi-Dirac统计处理自由电子。在计算电子压强时考虑了共振态和交换、库仑关联对压强的影响。计算并与实验比较了Ni、Cu的零温电子压强。以Fe、Pb为算例,展示了本模型的适用性。     

W含温有界下状态方程参数的理论计算

在改进的Hartree-Fock-Slater原子模型的基础上,在中心场近似下用含能带效应的全动态电子判据处理自由电子与束缚电子的密度分布,提高了电子波函数、电子占据数等原子参数的计算精度.通过平均近似处理,给出了劈裂的能带,从而改善了物质电子状态方程的计算精度.结果部分详细计算了W元素的原子能量、电子压强、熵、定容热容及其它热力学参数     

包含过渡区的等离子体电子状态方程的理论研究

在改进的平均原子模型的基础上,在中心场近似下用分波法来处理部分自由电子密度分布函数,提高了电子波函数、电子占据数等原子参数的计算精度.通过平均近似处理,给出了劈裂的能带,从而改善了物质电子状态方程的计算精度.作为算例,计算了Mo,Au等元素的原子能量、电子压强、熵及定容热容. 关键词： 自洽场原子结构 原子能量     

Free electron gas spectrum parameters of noble gases in dc electric field

Free electron gas is present in every gas, whether it is of atomic or molecular structure. Since the Maxwell spectrum type is the consequence of only thermal motion of constitutive gas particles; therefore, the presence of electric field leads to change the spectrum of charged particles due to their directed motion. However, it has been shown that in the case of occurrence only of elastic interactions between electrons and neutral gas particles (a condition that has been met in the case of weakly ionized noble gases of a relatively huge volume) the deviation of the gas spectrum of free electrons in the electric field from the Maxwell type is negligible. In such a case, the gas spectrum of free electrons is either of Maxwell type (if the frequency collision value is energy-independent) or of Druyvesteyn type (if the mean free electron path value is energy-independent). The Maxwell and Druyvesteyn distribution types are very similar. The only noticeable difference is that the tail of the Maxwell distribution decreases with the energy exponent to the first degree of energy, and the tail of Druyvesteyn distribution with the energy exponent to the second degree of energy. The aim of this paper is to determine whether the gas spectrum of free electrons in weakly ionized noble gases at small values of the product pd (pressure and inter-electrode distance) follows either the Maxwell's or Druyvesteyn's type, as well as to determine the dependence of spectrum parameters on the product pd. It has been established that better results are obtained on the assumption that the mean value of collision frequency is energy-independent.     

Free electron in compressed inert gases

The behavior of excess and intrinsic free electrons inside compressed inert gases is described as a function of pressure by using a pairwise approximation for the electron interaction with atomic surroundings. The change of sign from negative to positive for the xenon atom electric potential inside condensed xenon is predicted to occur at a pressure around 3 GPa, preventing slow electron embedding into solid xenon from the gas phase at higher pressure. To overcome this difficulty, the electrons should be injected into a solid sample just before its pulsed shock loading. The ionization of xenon by pressure and its further metallization are described by decreasing the forbidden gap at the expense of increasing the xenon ground electronic term and simultaneous splitting of the upper ionized electronic state. A good coincidence between the calculated and measured pressure of the dielectric-metal transition in xenon is demonstrated. The text was submitted by the authors in English.     

AgX:I微晶的光电子衰减时间分辨谱测量

利用高时间分辨的微波吸收薄膜介电谱测量技术,采用自行设计的光电子时间分辨谱测量装置(时间分辨率达到1 ns),精确地测量了不同Agx:I材料在35 ps超短脉冲激光曝光后产生的自由光电子和浅俘获光电子随时间衰减的光电子衰减时间分辨谱,分析了不同的[I-]掺杂条件对材料光电子时间特性的影响关系,得到了影响Agx:I微晶光电子时间特性的最佳[I-]掺杂条件。对立方体AgCl乳剂来说,[I-]含量0.5％,掺杂位置80％Ag处时,乳剂的光电子寿命最长。而对T-颗粒AgBr乳剂而言,[I-]含量3％时,乳剂的光电子寿命最长。碘化物对光电子寿命增大的影响是由于碘化物离子可以作为缺陷电子陷阱,这就使得银簇上的反应减小,当碘化物大于3％时,这一效应由于碘化物团簇的形成而消失。     

Transition from gas-kinetic to minimal metal-type conductivity in a supercritical fluid of metal vapor

We have proposed a peculiar model of the plasma of dense metal vapors, containing atoms embedded into the electron jelly, as well as free (thermally ionized) electrons and ions. The main feature of the model is the presence of the electron jelly existing at any density of the atomic component. The number of electrons in the jelly increases under compression. The process of its formation can be called the “cold” ionization, or pressure ionization. The composition of the gas–plasma mixture, including the concentration of atoms and electrons in the jelly, as well as the concentration of free thermally ionized electrons and ions, has been calculated. The conductivity of dense vapors is determined by the sum of the conductivities of thermal electrons (which is calculated using the Frost formula) and jelly electrons (which is calculated by the Regel–Ioffe formula for the minimal metal-type conductivity). The concentration of thermal electrons decreases and the concentration of jelly electrons increases upon compression of the vapor. Accordingly, the conductivity varies from the conductivity of thermal electrons to the conductivity of jelly electrons, continuously passing through the minimum. The calculated values of the conductivity of supercritical metal vapors are in satisfactory agreement with experimental results.     

大气压氩气/空气针-环式介质阻挡放电发射光谱诊断

为了更加深入地了解氩气/空气等离子体射流内的电子输运过程及化学反应过程,通过针-环式介质阻挡等离子体发生器在放电频率10 kHz,一个大气压条件下对氩气/空气混合气进行电离并产生了稳定的等离子体射流。通过发射光谱法对不同峰值电压下氩气/空气等离子体射流的活性粒子种类、电子激发温度及振动温度进行了诊断。结果表明,射流中的主要活性粒子为N₂的第二正带系、Ar Ⅰ原子以及少量的氧原子,其中N₂的第二正带系的相对光谱强度最强、最清晰,在本试验的发射光谱中没有发现N+₂的第一负带系谱线,这说明在氩气/空气等离子体射流中几乎没有电子能量高于18.76 eV的自由电子。利用Ar Ⅰ原子激发能差较大的5条谱线做最小二乘线性拟合对等离子体射流的电子激发温度进行了计算,得到大气压氩气/空气等离子体射流的电子激发温度在7 000~11 000 K之间。随峰值电压的增大,电子激发温度表现出先增大后减小的变化趋势,这说明电子激发温度并不总是随峰值电压的增长单调变化的。通过N₂的第二正带系对等离子体振动温度进行了诊断,发现大气压氩气/空气等离子体射流振动温度在3 000~4 500 K之间,其随峰值电压的增大而减小,这意味着虽然峰值电压的提高可有效提高自由电子的动能,但当电子动能较大时自由电子与氮分子之间的相互作用时间将会缩短,进而二者之间的碰撞能量转移截面将会减小,从而导致等离子体振动温度的降低。     

介质材料二次电子发射特性对微波击穿的影响

以介质填充的平行板放电结构为例,本文主要研究了介质填充后微波低气压放电和微放电的物理过程.为了探究介质材料特性对微波低气压放电和微放电阈值的影响,本文采用自主研发的二次电子发射特性测量装置,测量了7种常见介质材料的二次电子发射系数和二次电子能谱.依据二次电子发射过程中介质表面正带电的稳定条件,计算了介质材料稳态表面电位与二次电子发射系数以及能谱参数的关系.在放电结构中引入与表面电位相应的等效直流电场后,依据电子扩散模型和微放电中电子谐振条件,分别探讨了介质表面稳态表面电位的大小对微波低气压放电和微放电阈值的影响.结果表明,介质材料的二次电子发射系数以及能谱参数越大,介质材料的稳态表面电位也越大,对应的微波低气压放电和微放电阈值也越大.所得结论对于填充介质的选择有一定的理论指导价值.     

Equation of State of Dense Plasma Mixtures: Application to the Sun Center

We present a self‐consistent approach to the modeling of dense plasma mixtures in local thermodynamic equi‐librium. In each electron configuration the nucleus is totally screened by electrons in a Wigner‐Seitz sphere (ion‐sphere model). Bound and free electrons are treated quantum‐mechanically. The assumption that all species should have the same electronic environment leads to the equality of the electronic pressure for all ions of all elements having therefore different cell volumes. The variation of the average atomic radii of the different elements with respect to temperature is investigated, and the procedure is applied to the determination of pressure in the Sun center (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

卤化银微晶中光电子衰减谱的特性

光电子在卤化银材料潜影形成过程中发挥着重要的作用 ,光电子衰减行为在很大程度上决定于卤化银的晶体结构。采用光学与微波双共振技术 ,测量了自由光电子和浅俘获光电子的衰减谱 ,得到了卤化银中电子陷阱的密度和深度分布。以自由光电子寿命为纽带 ,通过分析掺杂卤化银晶体中电子陷阱的分布情况 ,可以确定浅电子陷阱掺杂剂的最佳掺杂浓度。     

Effect of driving frequency on electron heating in capacitively coupled RF argon glow discharges at low pressure

A one-dimensional(1D) fluid model on capacitively coupled radio frequency(RF) argon glow discharge between parallel-plates electrodes at low pressure is established to test the effect of the driving frequency on electron heating. The model is solved numerically by a finite difference method. The numerical results show that the discharge process may be divided into three stages: the growing rapidly stage, the growing slowly stage, and the steady stage. In the steady stage,the maximal electron density increases as the driving frequency increases. The results show that the discharge region has three parts: the powered electrode sheath region, the bulk plasma region and the grounded electrode sheath region. In the growing rapidly stage(at 18 μs), the results of the cycle-averaged electric field, electron temperature, electron density, and electric potentials for the driving frequencies of 3.39, 6.78, 13.56, and 27.12 MHz are compared, respectively. Furthermore,the results of cycle-averaged electron pressure cooling, electron ohmic heating, electron heating, and electron energy loss for the driving frequencies of 3.39, 6.78, 13.56, and 27.12 MHz are discussed, respectively. It is also found that the effect of the cycle-averaged electron pressure cooling on the electrons is to "cool" the electrons; the effect of the electron ohmic heating on the electrons is always to "heat" the electrons; the effect of the cycle-averaged electron ohmic heating on the electrons is stronger than the effect of the cycle-averaged electron pressure cooling on the electrons in the discharge region except in the regions near the electrodes. Therefore, the effect of the cycle-averaged electron heating on the electrons is to "heat" the electrons in the discharge region except in the regions near the electrodes. However, in the regions near the electrodes, the effect of the cycle-averaged electron heating on the electron is to "cool" the electrons. Finally, the space distributions of the electron pressure cooling the electron ohmic heating and the electron heating at 1/4 T, 2/4 T, 3/4 T, and 4/4 T in one RF-cycle are presented and compared.