用修正嵌入原子法（MEAM）研究金属铝的稳定性

用两种不同的嵌入原子法（即ＥＡＭ和ＭＥＡＭ）计算了Ａｌ的结合能、层错能，并考察了它的稳定性，发现用修正嵌入原子法计算出的结果与已有的实验和理论结果基本一致，作者认为对立方晶系材料，原子的电子密度可用自由原子外层电荷密度的线性迭加表示，而不用修正嵌入原子法中的解析拟合过程表示。     

无氧铜冲击熔化温度的辐射法测量

 在发生冲击熔化的情况下，金属样品/窗口界面压力下的熔化温度与卸载温度数值相等，且十分接近于界面温度值。根据这一结论，利用二级轻气炮加载手段和光辐射法测温技术，用氟化锂（LiF）单晶作透明窗口，获得了110~140 GPa压力范围内无氧铜的熔化温度。实验表明，无氧铜的高压熔化温度数据与文献发表的无氧铜高压声速实验结果是一致的，铜的高压熔化规律可用Lindemann熔化定律近似描述。采用的熔化温度测量方法不必反演出冲击温度，简化了冲击熔化温度的数据处理方法，为金属冲击熔化温度测量提供了一种潜在的技术途径。     

一种计算固体冷能、冷压和结合能的新方法

 给出了利用Hugoniot参数计算材料冷能、冷压和结合能的一种新方法，对52种纯元素单质固体材料的计算表明，该方法的计算误差较小，对计算碱金属等外层电子数较少的材料效果尤佳。利用文中给出的冷能、冷压公式，计算出的铝、铜、银和锌等材料的冲击绝热线与实验数据符合得非常好。     

铜团簇几何结构和结合能的半经验理论研究（Ⅱ）—正二十面体密堆结构…

利用已建立的嵌入原子法描述铜团簇中原子之间的相互作用，本文分别计算了一些具有正二十面体和立方八面体密堆结构形式的铜小团簇（原子数ｎ为１３≤ｎ≤２０１）的结合能，阐述了结合能随结构团簇大小的变化规律。根据计算结果，在原子数目增到１０＾３时，团簇将由正二十面体密堆结构形式转化为立方八面体密堆结构形式，这一结果和已有的实验观测是一致的。     

B2分子X3∑g-和A3∑u-态的势能函数

使用SAC／SAC-CI方法，利用D95（d），6—311g^＊＊以及cc-PVTZ等基组，对B2分子的基态（X^3∑g^-）和第一激发态（A^3∑u^-）的平衡结构和谐振频率进行了优化计算，通过对3个基组的计算结果的比较，得出了D95（d）基组为3个基组中的最优基组的结论；使用D95（d）基组，利用SAC的GSUM（Group Sum of Operators）方法对基态（X^3∑g^-），SAC-CI的GSUM方法对激发态（A^3∑u^-）进行单点能扫描计算，用正规方程组拟合MurreLl-Sorbie函数，得到了相应电子态的完整势能函数；从得到的势能函数计算了与基态（X^3∑g^-）和第一激发态（A^3∑u^-）相对应的光谱常数（Be，ae，ωe和ωeχe），结果与实验数据吻合。     

NLin化合物分子结构及非线性光学电极化率的AB INITIO计算研究

在本文之中，我们预言并应用精确的量子化学ａｂ ｉｎｉｔｉｏ方法首次对ＮＬｉｎ结构的稳定性，结合能及非线性光学电极化率性质进行了计算，计算结果表明：随着Ｌｉ的个数的增加，Ｎ－Ｌｉ键的作用减弱，Ｌｉ－Ｌｉ键的作用增强，结合能有逐渐减小的趋势（ｎ〈６），ＮＬｉ６比ＮＬｉ５结构稳定性强的原因是金属Ｌｉ－Ｌｉ之间的成键相互作用的贡献。     

关于Λ-α有效相互作用以及超核_(ΛΛ)~6He与_Λ~9Be的研究

本文用给出_Λ~5He的Λ结合能实验值的Λ-α有效相互作用,统一地用超球谐函数方法的绝热近似,研究了超核_(ΛΛ)~6He的双Λ结合能与_Λ~9Be的Λ结合能.得到的结果比较满意的.     

HgTe小团簇几何结构与电子性质的第一性原理研究

本文基于密度泛函理论的第一性原理方法，在广义梯度近似（GGA）下，计算了团簇（HgTe）n（n=1—8）的基态几何结构、最高占据轨道和最低未占据轨道的能隙、结合能等，比较了团簇（HgTe）n和（CdSe）。基态结构，能隙与结合能随尺寸变化关系的差异等．     

超球展开用于三分子团基态能的计算

在超球坐标下，利用超球类氢函数基，变分计算了（Ｈ２）３、（Ｄ２）３和Ｎｅ３等三分子团的基态能，并利用形状密度分析法研究了体系的结构和内部运动．α粒子内部能量的改变，在以前的∧５Ｈｅ结合能的计算中通常被略去。本文的研究表明，α粒子内能的改变对结合能的理论值产生重要影响。     

孪晶对Be材料冲击加-卸载动力学影响的数值模拟研究

在高压、高应变率加载条件下,孪晶变形对材料的塑性变形具有重要的贡献,而目前孪晶对金属材料的动态屈服强度、冲击响应等的影响还没有被充分揭示.为此,本文考虑孪晶变形和晶粒碎化,针对铍(Be)材料在高应变率加载下的动态力学响应发展了含孪晶的热弹-黏塑性晶体塑性模型.经过和实验结果的对比,发现该模型可以更准确地预测Be材料在动态加载下,尤其是高压动态加载下的屈服强度.进一步,基于该塑性模型研究了Be材料在冲击加载下的准弹性卸载行为,结果表明剪切波速随着压力和剪应变的变化而发生变化是材料产生准弹性卸载现象的主要原因.此外,研究了冲击波卸载过程中Be材料孪晶的演化过程,发现Be材料卸载过程中也伴随着孪晶的产生.     

Element segregation on the surfaces of pure aluminum foils

The surface segregation trend of trace elements in pure aluminum foils was investigated by density functional theory. The model of nine-layer Al(1 0 0) slab substituted partially by trace element atoms was proposed for calculating surface segregation energy. The calculating results show that (i) B, Mg, Si, Ga, Ge, Y, In, Sn, Sb, Pb and Bi exhibit negative segregation energy and possibly move to the surface, while Be, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zr exhibit positive segregation energies and migrated into the bulk; (ii) the segregation energy was found to be related with the covalent radius, the relaxed position at the surface of the substituting atom and the surface energy; (iii) the segregation behavior of trace element generates lots of defects and dislocation, which can increase the initial pitting nucleation sites in the surface of aluminum foils; (iv) the impurity atom concentration was tested with Pb-doped surfaces, the calculated negative segregation energies in all coverage increases rapidly with the Pb coverage. These conclusions are helpful for designing of the chemical composition and to advance the tunnel etching of aluminum foils.     

Binding energies of near proton-drip line Z = 22-28 isotopes determined from measured isotopic cross section distributions

A new method is proposed to determine the binding energy(B)of near proton-drip line isotopes from isotopic cross section distribution.To determine B of Z=22-28 isotopes(with T_z=-2 and-5/2),the lack of cross sections for proton-rich isotopes in the 345A MeV~(78)Kr+~9Be is overcome by predicting the proton-rich isotopes from a newly discovered scaling phenomenon found in the proton-rich isotopes measured in the 140A MeV~(40,48)Ca(~(58,64)Ni)+~9Be reactions.The cross sections for proton-rich isotopes are verified to exponentially depend on the average binding energy per nucleon,based on which B of the Z=22-28 isotopes with T_z=-2 and-5/2 are determined from cross sections.The determined B of the isotopes are justified from obeying the scaling phenomenon of the difference between the mass of mirror nuclei.The cross sections for the Z=22-28 isotopes with T_z=-1 and-3/2,which in potential can be experimentally studied in mass storage ring,are also predicted.     

南丹铁陨石冲击绝热线和状态方程的研究

 用二级轻气炮作为加载工具，对南丹铁陨石进行了冲击压缩线测量，压力范围为62~208 GPa。用阻抗匹配法得出的南丹铁陨石冲击波速度D与粒子速度u之间的关系为：D=3.884+1.840u-0.12267u²（km/s），还据此确定了考虑到晶格非谐振项贡献的南丹铁陨石的三项式Grüneisen状态方程。     

Be,Mg,Mn掺杂CuInO_2形成能的第一性原理研究

研制开发新型的光电材料对促进社会经济发展具有重要的科学意义和实用价值.利用宽禁带CuInO_2铟基材料实现全透明光电材料是目前深入研究的热点.通过基于密度泛函的第一性原理计算方法,本文计算出掺杂元素Mg, Be, Mn在CuInO_2的形成能.计算结果表明,施主类缺陷(如掺杂元素替代Cu原子或进入间隙位置)由于较高的形成能和较深的跃迁能级,很难在CuInO_2材料中出现N型导电;而受主缺陷中,在氧原子化学势极大的情况下, Mg原子替代In能成为CuInO_2理想的受主缺陷.计算结果可为制备性能优异的CuInO_2材料提供指导.     

Trace Metals Analysis of Legal and Counterfeit Cigarette Tobacco Samples Using Inductively Coupled Plasma Mass Spectrometry and Cold Vapor Atomic Absorption Spectrometry

ABSTRACT

A closed-vessel microwave-digestion method was developed for the determination of trace amounts of Be, V, Cr, Mn, Co, Ni, Cu, Zn, As, Se, Mo, Cd, Sb, Ba, Tl, and Pb by inductively coupled plasma mass spectrometry and Hg by cold-vapor atomic absorption spectrometry in cigarette tobacco samples. In order to gauge the effectiveness of the digestion procedure, recovery studies were conducted using solutions prepared from National Institute of Standards and Technology Standard Reference Material 1573a Trace Elements in Tomato Leaves and Polish Certified Reference Material Virginia Tobacco Leaves. Limits of detection were below 1 µg g^?1 for all elements studied. Samples from two genuine-brand and three counterfeit packs were analyzed. The mean amounts of Be, As, Mo, Cd, Sb, Tl, Pb, and Hg were higher in counterfeit cigarettes, while the amounts of V, Cr, Mn, Co, Cu, Zn, Se, and Ba were comparable among legal and counterfeit cigarettes; the amount of Ni was higher in the legal cigarettes. Evaluation of Be, As, Mo, Cd, Sb, Tl, Pb, and Hg with their potential hazards for smokers is briefly discussed.     

Change in ~7Be half-life in host media

First-principle calculations within the density functional theory framework are used to study the probability of electron capture for the ~7Be nucleus.For this purpose,electron density at the ~7Be nucleus is computed in Al,Au,Pd,Pt,and Pb environments.Our results show that the half-life of ~7Be is changed by implanting ~7Be in host environments.Electron affinity of the media and confinement effects are responsible for the change in the half-life of ~7Be nucleus.Moreover,electric potential at the ~7Be nucleus is calculated.Results show that variations in electric potential are usually consistent with those in electron density at the ~7Be nucleus.     

The effects of shielding around the source on neutron energy spectra

The knowledge of neutron energy spectra contributes to unambiguous identification of neutron sources in the fields of nuclear safeguards and nuclear non-proliferation. Since a real scenario situation includes the presence of shielding around the source, we have investigated the influence of the potential shielding surrounding the source on the shape of energy spectra for a few neutron sources. We have applied the maximum-likelihood, expectation–maximisation (MLEM) method with one-step-late (OSL) algorithm for neutron spectra unfolding. The pulse height distributions used in the unfolding procedures were simulated with the high accuracy by using the MCNP-PoliMi code based on the Monte Carlo method. A possibility to identify the shielded neutron sources by using the unfolding method was examined with two continuous-in-energy sources, such as ²⁵²Cf and ²⁴¹Am–Be in source-shielding configurations with lead (Pb) and polyethylene (PE) blocks. The results of calculations have shown that the identification of ²⁵²Cf and ²⁴¹Am–Be sources with 2.5 cm of Pb and PE shield can be achieved successfully by using the MLEM method with the OSL algorithm. However, the unfolded results for ²⁵²Cf and ²⁴¹Am–Be sources with 10 cm of PE shield significantly deviate from the reference spectra and the sources cannot be correctly identified on the basis of their unfolded energy spectra.     

铝、铜、铅压力熔化曲线的研究

 本文应用Vinet等人提出的温度T时的普适状态方程（UEOS），结合Guina等人提出的金属熔化模型，给出了计算金属的压力熔化曲线的方法，并就典型金属Al、Cu、Pb进行了实际计算，计算结果与实验符合较好。     

The single-determinant approximation with a local potential for excited states

The specific features of the calculations of the electronic structure in the approximation of a local exchange potential that is identical for all the electrons involved are considered. An optimized effective potential method is proposed for calculating the energies of excited electronic states of the same symmetry. A single-particle Schrö dinger equation is derived for an excited state whose orbitals are described by a single-determinant wave function orthogonal to the ground state. The equations determining the local potential for excited states are obtained within the variational approach. The solution to these equations is analyzed in the framework of the parameterized representation of the effective potential. The efficiency of the proposed method is demonstrated by calculating the energies of three excited states of the same symmetry for a HeH molecule. The difference between the results obtained by the Hartree-Fock method and the method proposed in this paper is equal, on average, to 0.05%. A comparison with the results obtained from precise calculations based on the configuration interaction method shows that the accuracy in determining the energy of the excited states by the optimized effective potential method is comparable to the accuracy in calculating the energy of the ground state.     

测定材料逸出功的一种新方法

本文报道了一种测定材料逸出功的新方法,二次电子发射-接触电位差法(简称SEE-CPD法)。用该法对Ni,Al,Au和Mo四种纯金属的逸出功进行了测量,并与Fowler等温法和Kelvin的接触电位差法比较,结果是一致的。表明SEE-CPD法在理论上是正确的,在实际应用中也是成功的。 关键词：