惯性约束聚变应用中全套原子参数研制

基于Cowan的准相对论程序包,文中扩充和发展了一系列组态平均、单组态和多组态不同层次的程序包,计算惯性约束聚变数值模拟及光谱诊断中需要的各种原子参数.本文以类氢、类氦和类锂的氩原子离子为例,计算了主量子数n≤6所有组态平均层次相关的电子碰撞激发和电离,光激发和电离,自电离,辐射复合、双电子复合、三体复合过程截面和速率系数等全套原子参数.截面和速率系数被拟合成可以方便使用的解析公式.     

惯性约束聚变应用中全套原子参数研制

基于Cowan的准相对论程序包，中扩充和发展了一系列组态平均、单组态和多组态不同层次的程序包，计算惯性约束聚变数值模拟及光谱诊断中需要的各种原子参数。本以类氢、类氦和类锂的氩原子离子为例，计算了主量子数n≤6所有组态平均层次相关的电子碰撞激发和电离，光激发和电离，自电离，辐射复合、双电子复合、三体复合过程截面和速率系数等全套原子参数。截面和速率系数被拟合成可以方便使用的解析公式。     

溴的光电离和辐射复合——平均原子模型速率系数与细致组态速率系数

根据原子自洽场理论(即DCA)，计算了溴原子各种电离度各个壳层的DCA约化光电离截面.与AA模型的平均电子轨道约化光电离截面进行比较，总结出其内在规律.在AA的约化光电离截面的基础上，可以得到电离度分辨的DCA约化光电离截面；进而可以得到细致组态的光电离和辐射复合速率系数.为精密地描述非局域热动平衡(n-LTE)等离子体提供必要的基础. 关键词： 光电离 速率系数 平均原子模型     

金等离子体中7离子系统(Au47+～Au53+)的电荷态分布及其解析函数关系

根据扩展的相对论多组态Dirac-Fock理论计算得到的Au47 ~Au53 离子的平均离子寿命、能级能量和能级简并度,计算了各离子的电离速率常数、复合速率常数和配分函数,并由此得到了离子间的电离-复合平衡常数.基于这些数据,利用电离复合动力学方法研究了金等离子体内7离子系统在一定电子温度和电子密度下的电荷态分布和平均离化度.并给出了Au47 ~Au53 的离子丰度与电子温度和电子密度的函数关系.     

利用不同原子模型计算局部热力学平衡等离子体电离态(英文)

等离子体电离态分布是等离子体物理学中被广泛应用的重要物理量之一,而原子数据是电离态计算的前提.首先,利用Rubiano相对论性原子结构模型、Faussurier非相对论原子结构模型和高度简化的More模型,分别计算各种电离度的Fe离子能量.通过与自洽场结果的比较后认为,Faussurier模型给出的原子数据比较精确可靠.然后,再利用以上模型研究了局部热力学平衡Fe等离子体电离态随温度和密度的变化情况.计算结果表明,不同原子模型提供的原子数据对平均电离度的计算结果影响不大,但明显地影响等离子体中的离子丰度.本文对这些差异进行了物理分析.     

Au激光等离子体X射线发射光谱的理论研究

采用细致组态(detailed configuration accounting,DCA)方法和碰撞辐射模型(collisional radiative equilibriummodel),Cowan的相对论的原子结构理论程序,选取与初、末离子组态有关的平均组态,取Hartree-Fock-Slater自洽势,考虑了非局域热动力学平衡条件下等离子体的主要原子动力学过程,建立了描述等离子体中碰撞辐射模型的离子布居和能级布居的速率方程,得到了Au元素的离子分布和能级分布,电荷态分布和平均电离度,并模拟出Au激光等离子体的5f-3d跃迁的X射线发射光谱的谱线强度,计算得出的谱线强度与实验数据相比符合得较好.     

基于双激发态对稠密等离子体中双电子复合速率系数的研究

讨论了稠密等离子体中双电子复合速率系数的计算方法,推导出了在双激发态间跃迁过程和关于双激发态的碰撞电离和自电离过程的影响下双电子复合速率系数作为关于电子密度函数的计算公式,并以类氖镍离子为例进行了计算.计算结果展示了双电子复合速率系数随电子密度增大的具体变化趋势.此外,还给出了在不同原子过程影响下双电子复合速率系数的数据,并进行了分析.     

含温有界原子模型下电子与离子碰撞激发和电离截面的理论研究

采用扭曲波玻恩交换近似方法，在自由原子模型下计算了电子与离子碰撞激发、电离截面，计算值与实验一致；在含温有界平均原子模型下，系统研究了不同温度、密度等离子体中离子的电子碰撞直接电离截面，发现由于温度、密度效应导致离子的能级漂移，引起等离子体中离子的碰撞电离截面比自由原子情形发生较大变化. 关键词： 平均原子模型 扭曲波波恩交换近似 电离截面     

含温有界原子模型下电子与离子直接碰撞电离截面

由于电子离子碰撞实验多在低温极稀密度下进行，所以国内外在这方面开展的研究大多以零温自由原子模型（FIAM）为主，给出的数据多为不含温度密度效应的细致组态数据。文中首先选用含温有界平均原子模型（AAM）简化等离子体中大量的离子类型，使计算等离子体中离子的电子离子碰撞电离截面简洁快速，更主要的是计算结果从最基本的微观参数方面就自动包含了温度、密度效应。在碰撞公式方面采用了扭曲波波恩交换近似方法。     

一个快速模拟热稠密非平衡等离子体的碰撞辐射模型

在实验室和天体等离子体研究中,原子/离子的激发、退激发以及电离、复合过程对等离子体的电离和能量平衡有着重要的影响.在激光等离子体作用的辐射流体模拟中,需要在线计算等离子体的平均离化度和吸收/发射系数.在现有的计算能力下,通常采用比较简单的平均原子(average atom, AA)模型进行在线计算.随着实验技术和计算能力的发展,急需发展能够在线计算的细致非平衡原子模型.本文报道了最新发展的多离化度平均离子碰撞辐射模型(multi-average ion collisional-radiative model, MAICRM).该模型用一个平均离子模拟等离子体中某一离化度所有离子的平均轨道占据数和布居,即每个平均离子的轨道占据数为该离化度所有离子的轨道占据数的平均;平均离子的布居等于该离化度离子的布居和.平均离子的轨道占据数和布居通过迭代求解速率方法得到.用该模型计算了Fe, Xe和Au非平衡等离子体的离化度分布,计算结果与细致组态和超组态模型以及实验测量符合,而计算量相对于细致组态/超组态大大降低.预期该方法能与辐射流体程序耦合,实现细致非平衡原子模型的在线计算.     

掺镨(Pr3+)和铥(Tm3+)氟化镓铟玻璃标准的和改进后的贾德-奥菲尔特理论研究

贾德-奥菲尔特(Judd-Ofelt,J-O)理论是半定量地研究稀土离子掺杂基质中4f能级间跃迁光学性质的经典理论,但标准的贾德-奥菲尔特理论表达式本身含有一定的简化近似和假设,应用于Pr3 等具有特殊能级的稀土离子时会产生异常结果。制备了掺Pr3 和Tm3 的氟化镓铟玻璃,研究了玻璃的吸收光谱。应用标准的和改进后的贾德-奥菲尔特理论分别拟合得到了不同的贾德-奥菲尔特强度参量和跃迁振子强度。通过分析对比可知,“超敏感跃迁”是产生异常贾德-奥菲尔特理论计算的重要因素;当加入了“超敏感跃迁”所对应奇数项约化矩阵元后,运用改进的贾德-奥菲尔特理论可计算出氟化镓铟玻璃中Pr3 较合理的贾德-奥菲尔特强度参量,并可对Tm3 的振子强度参量进行更好的拟合。     

A simple approximative method for determination of Auger 1 lifetime in degenerate narrow gap semiconductors

Using the well-known Beattie-Landsberg expression for Auger 1 lifetime and the “effective” Auger energy gap (E_gA), we obtained a simple approximative expression for determination of the Auger 1 lifetime. We also obtained a formula for the electron concentration above which the effects of degeneration are significant.     

Décomposition thermique du monoxide de carbone sur une surface de molybdène: Formation de couches superficielles de carbone et de carbure

We have investigated the decomposition of carbon monoxide on polycrystalline and (001), (110) monocrystalline molybdenum surfaces. This study was performed by massspectrometry, for thermal desorption studies, Auger electron spectrometry (AES), low energy electron diffraction (LEED) and photoelectron spectroscopy (ESCA). By heating the clean Mo surface in CO or by heating the Mo surface covered with CO, the dissociation of chemisorbed CO leads to a build-up of carbon layer which inhibits the subsequent adsorption. Two distinct types of fine structure are associated with the KLL line of carbon Auger spectra. If the Mo surface is heated at a temperature between 300 and 1500 K, the Auger peak is characteristic of a “graphite layer”. If the Mo surface is heated at a temperature up to 2000 K, the Auger peak is characteristic of a “carbure” layer. This “carbure layer” give rise to a surstructure which agrees with a Mo₂C surface layer and was also investigated by ESCA. Chemical shifts of (1s) C and (3d) Mo photoemission bands were observed and attributed to the bounding between Mo and C atoms in the Mo₂C layer.     

High-resolution KLM Auger spectra of Ni metal excited by X-rays

KLM Auger spectra of Ni metal were measured with high energy resolution and high statistical accuracy using monochromatic synchrotron radiation. The spectra were corrected for the background from inelastically scattered electrons using partial intensity analysis where the electron trajectories were calculated by Monte Carlo simulation. Following background correction, the corrected spectra were fitted to model peaks taking into account intrinsic excitations. The measured transition energy of the most intense KL₂M₃ (¹D₂) Auger line is 7388.1 eV (0.4). The obtained relative intensities and energies of the Auger diagram lines are compared to published calculations as well as to experimental data for other 3d transition metals. In addition, the presence of Ni 3s, 3p photoelectron peaks in the spectra excited internally by Ni K X-rays is shown.     

Multiple-ionization satellites in the L 2, 3 Auger spectra of argon-like molecules

L _{2, 3} Auger spectra of all argon-like molecules (HCl, H₂S, PH₃, SiH₄) have been calculated with inclusion of the multiple ionization satellites. The Auger transition probabilities were calculated with inclusion of the ligand electron density, multiplet splitting, final-state configuration interaction, and spin-orbit splitting of the initial 2p level. The theoretical integrated intensities of the shake-off and shake-up satellites (“with a spectator”) in the L _{2, 3} Auger spectra of argon-like molecules make up 8.2–10.4% of the total Auger spectrum intensity.     

Bulk dissolved Si as a cause of the “oxide” formation on Pt(111) surfaces

The influence of silicon atoms dissolved in the bulk of a Pt(111) crystal on the high temperature “oxidation” of Pt was studied by Auger spectrometry (AES) and low energy ion scattering (IS). The “oxidation” procedure was applied on clean and Si-prepared crystals. The preparation was performed by depositing a Si layer on the Pt(111) surface and thermally diffusing it into the bulk beyond the AES detectability. The results show that even deeply diffused silicon plays a decisive part in the “oxidation” process. This seems to explain the observations of other authors concerning the unexpected high stability of the “oxide” and the poor reproducibility of its rate of formation as well as of its saturation density. There is evidence that the “oxide” is primarily a silicon-oxygen bond.     

Shapes and shifts in the oxygen Auger spectra

The oxidation of silicon and platinum single crystal faces, of polycrystalline supported catalysts and of some alloy surfaces has been studied by AES and as far as possible by LEED. A comparison of the oxygen Auger spectra obtained during the oxidation process with those found on oxides has been made; it shows that the modification of the fine structure of the oxygen Auger peaks gives some information about the binding state of oxygen. Two different structures, which compete one with the other, are described. In one case, a spectrum where three lines dominate is obtained; in the other case, a “quasi-atomic” spectrum characterized by five features is observed: multiplet splitting in the two-hole final state is predominant. Besides these differences in the fine structure of the Auger spectra one can notice shifts of several eV for the main feature. They have been correlated with the various observed LEED patterns. Physisorption, chemisorption, solution of oxygen in the metal lattice, growth of ordered or amorphous oxides are the different possibilities which are discussed.     

Structural and electronic model of negative electron affinity on the Si/Cs/O surface

Structural and electronic models are proposed which correlate Goldstein's LEED, Auger, photo-emission, plasmon, and desorption data for negative electron affinity (NEA) on Si(100) surfaces. In the structural model, the surface Si atoms group into adjacent rows of surface “pedestals” and surface “caves”. Their density is 3.4 × 10¹⁴ cm^?2 each, as inferred from the LEED 2 × 2 reconstruction pattern and other data. Adsorbed Cs resides in fourfold coordination with Si atop the pedestals. Adsorbed oxygen is completely submerged in the caves of aperture 2.98Å to give a Cs-O dipole length of 2.9Å. Similar structural arguments show why Cs must be adsorbed before O₂, and why Si(111) does not exhibit NEA. In the electronic model, the surface dielectric constant, 5.3. obtained from the surface plasmon energy, 7 eV, is used to compute the dipole length from the final work function, 0.9 eV. It is 2.8Å in excellent agreement with the dipole length computed from the above structural model. Some properties of the “induced” surface states in the presence of Cs and O are also described.     

Auger electron spectra of gaseous halogen compounds

Auger CW and Coster-Kronig spectra in gas phase of boron trifluoride, boron trichloride, boron tribromide and hydrogen bromide have been obtained by 2 keV electron impact. The fluorine spectrum can be understood as quasi-atomic by the Thomas—Weightman Δ U/W criterion, while in the spectra of the heavier halides some of the final states are delocalized. The boron spectrum from boron trifluoride is definitely band-like, but it also shows two prominent quasi-atomic structures induced by fluorine. A simplified model allows the nature of these “partner resonances” to be understood and their intensities calculated; a semi-quantitative agreement with experiment is obtained without adjustable parameters. We provide evidence that these resonances are a general feature of the CW spectra of ionic molecules and identify them in the boron spectrum, from boron tribromide, as well as in the literature data.     

Influence of Bonner sphere response functions above 20 MeV on unfolded neutron spectra and doses

Monte Carlo (MC) codes for neutron transport calculations such as MCNP, MCNPX, FLUKA, PHITS, and GEANT4, crucially rely on cross sections that describe the interaction of neutrons with nuclei. For neutron energies below 20 MeV, evaluated cross sections are available that are validated against experimental data. In contrast, for high energies (above 20 MeV) experimental data are scarce and, for this reason, every neutron transport code is based on theoretical nuclear models to describe interactions of neutrons with nuclei in matter. Here we report on the calculation of a complete set of response functions for a Bonner spheres spectrometer (BSS), by means of GEANT4 using the Bertini and Binary Intranuclear Cascade (INC) models for energies above 20 MeV. The recent results were compared with those calculated by MCNP/LAHET and MCNP/HADRON MC codes. It turns out that, whatever code used, the response functions were rather similar for neutron energies below 20 MeV, for all 16 detector/moderator combinations of the considered BSS system. For higher energies, however, differences of more than a factor of 2 were observed, depending on neutron energy, detector/moderator combination, MC code, and nuclear model used. These differences are discussed in terms of neutron fluence rates measured at the environmental research station (UFS), “Schneefernerhaus”, (Zugspitze mountain, Germany, 2650 m a.s.l.) for energies below 0.4 eV (thermal neutrons), between 0.4 eV and 100 keV (epithermal neutrons), between 100 keV and 20 MeV (evaporation neutrons), and above 20 MeV (cascade neutrons). In terms of total neutron fluence rates, relative differences of up to 4% were obtained when compared to the standard MCNP/LAHET results, while in terms of total ambient dose equivalent, relative differences of up to 8% were obtained. Both the GEANT4 Binary INC and Bertini INC gave somewhat larger fluence and dose rates in the epithermal region. Most relevant for dose, however, those response functions calculated with the GEANT4 Bertini INC model provided about 18% less neutrons in the cascade region, which led to a roughly 13% smaller contribution of these neutrons to ambient dose equivalent. It is concluded that doses from secondary neutrons from cosmic radiation as deduced from BSS measurements are uncertain by about 10%, simply because of some differences in nuclear models used by various neutron transport codes.