电子与钠原子散射的S,T,U参数研究

电子原子散射中的S,T,U参数可用来描述散射前后自旋状态的变化,研究精细结构水平上的散射激发振幅之间的关系,进而揭示电子原子碰撞过程中电子自旋-轨道耦合以及电子-电子交换等自旋相关效应.采用扭曲波玻恩近似计算了钠原子受电子散射S→P跃迁中的S,T,U参数,分析了多种入射能(2.2-60 eV)的电子与钠原子激发S→P跃迁过程的S,T,U参数随散射角的分布,其中对10 eV入射能的Sp参数与已报道实验数据符合一致.结果表明,较低能电子入射下的S,T,U参数随散射角的分布幅度和起伏都比较明显,入射能大于40 eV的电子入射,S,T,U参数的散射角分布变化很小.     

声辐射问题中的模态分析,Ⅱ.实例

声辐射模态和声场分布模态分别描述了复杂振动表面的辐射模式和声场的分布模式。通过数值计算,揭示声辐射模态和声场分布模态的物理含义。针对球形声源、旋转体声源和立方体声源,给出了声辐射模态和声场分布模态的几何图案。第一阶模态表示单极子辐射行为,第二阶到第四阶模态表示偶极子辐射行为,第五阶到第九阶模态表示四极子辐射行为。声辐射模态和声场分布模态将多极子分解方法应用于复杂声源声辐射问题的讨论。     

低能正电子与氪,氙原子散射角分布的理论研究

用模型势方法对正电子与氪，氙原子散躯有分布进行了系统计算，通过对算得的微分截面的数据分析，结合作者以前对正电子与氦，氖，氩原子散射角分布的研究结论总结出了代能正电子与稀有气体原子散射角分布规律。     

稀有气体化合物MRg~+和MRgF(M=Co,Rh,Ir,Rg=Ar,Kr,Xe)的成键分析（英文）

本文运用B3LYP、MP2、MP4(SDQ)和CCSD(T)方法对由稀有气体原子(Ar,Kr,Xe)与过渡金属原子(Co,Rh,Ir)形成的化合物MRg~+和MRgF进行了几何结构优化和频率计算,并探究了这些化合物的热力学性质.结果表明,MRg+在热力学上是稳定的,而MRgF在热力学上为亚稳态.同时使用分子中的原子理论的电子密度拓扑分析方法、自然键轨道分析方法、能量分解分析方法等多种分析方法来解析M-Rg的成键性质.结果显示,化合物MRg~+的单位正电荷主要分布在金属M上,且这类化合物中金属的电子密度分布与单价离子M~+相似,因此MRg~+中的M-Rg键弱且不共价.与MRg~+相比,MRgF中的M-Rg键长更短(接近于M与Rg原子的理论共价半径之和),Wiberg键级指数更大,具有部分共价性质.     

Ga梯度分布对Cu(In,Ga)Se_2薄膜及太阳电池的影响

传统制备Cu(In,Ga)Se2(CIGS)手段之一是共蒸发三步法,工艺中通过Cu,In,Ga,Se 4种元素相互扩散、作用形成抛物线形的Ga梯度分布.本文通过调整Ga源温度制备了Ga梯度分布不同的CIGS薄膜及电池.利用多种测试方法,研究了Ga梯度分布不同对CIGS薄膜表面及背面结构性质及电性质的影响,计算分析了表面导带失调值及背面电场对电池性能的影响,从而获得了合适的Ga梯度分布,提高了电池光谱相应,获得了较好的电池性能参数.     

2 μm Cr,Tm,Ho:YAG激光热退偏效应的数值模拟及实验研究

理论分析了Cr,Tm,Ho:YAG激光晶体的热退偏效应, 模拟计算了该晶体棒端面退偏度的分布, 并进行了偏光干涉实验验证. 结果表明, 数值模拟和实验研究结果完全一致, 热致退偏效应随抽运能量增大而增强, 退偏度分布呈十字形, 最大退偏度发生在晶体棒端面上与起偏器偏振方向成45°方位处. 以此提出了高能量Cr,Tm,Ho:YAG激光器的热退偏补偿方法, 获得了激光脉冲能量提高24%以上的实验效果.     

丝光沸石的Monte Carlo研究 Ⅰ,原粉丝光沸石的硅,铝分布

丝光沸石原粉样品骨架上硅、铝原子占据是不违反Ｌｏｅｗｅｎｓｔｅｉｎ＇ｓ ｒｕｌｅ。而且Ａｌ－Ａｌ彼此次最近邻回避的随机分布。基于这个设想模型，Ｍｏｄｅｌ－２的Ｍｏｎｔｅ Ｃａｒｌｏ计算所得到的Ｓｉ－Ａｌ近邻分布｛Ｓｉ（ｎ－Ａｌ）｝相对于未考虑Ａｌ－Ａｌ次最近邻回避原则的Ｍｏｄｅｌ－１或二项分布模型计算与＾２９Ｓｉ ＭＡＳＮＭＲ实验观测有较好的符合。根据Ｍｏｄｅｌ－２我们也计算了Ａｌ－Ａｌ次邻分布｛     

He,Ne,Ar,Kr和Xe原子电子的动量密度分布研究

对He,Ne,Ar,Kr和Xe原子体系中电子在动量空间的性质进行了系统的理论计算研究.采用自洽场HFR方法计算了坐标空间He,Ne,Kr和Xe原子体系单电子径向波函数,动量空间的单电子波函数由坐标空间原子体系单电子径向波函数通过运用傅立叶变换计算得到.在冲量近似条件下,进一步计算研究了这些原子的单电子动量密度分布和原子体系总的Compton轮廓.计算结果与已有的实验实验值和其他文献的理论计算结果比较表明,本文计算的结果是准确的.     

Zn1-xTMxO (TM=Al,Ga, In)导电性能的模拟计算

基于密度泛函理论框架下的第一性原理平面波超软赝势方法, 构建了未掺杂与相同掺杂浓度的Zn_1-xTM_xO (TM=Al, Ga, In) 超胞模型,分别对模型进行了几何结构优化、态密度分布和能带分布的计算. 结果表明, 分别高掺杂 (Al, Ga, In) 相同原子分数3.125 at%的条件下, In掺杂对ZnO导电性能最好的结果, 计算结果和实验结果相一致. 关键词： (Al,Ga,In) 高掺ZnO 导电性能 第一性原理     

La,Ce,Nd掺杂对单层MoS_2电子结构的影响

为了研究稀土掺杂对单层MoS2电子结构的影响,文章基于密度泛函理论框架下的第一性原理,采用平面波赝势方法分别计算了本征及La,Ce,Nd掺杂单层MoS2的晶格参数、能带结构、态密度和差分电荷密度.计算发现,稀土掺杂所引起的晶格畸变与杂质原子的共价半径大小有关,La杂质附近的键长变化最大,Nd杂质附近的键长变化最小.能带结构分析表明,La掺杂可以在MoS2的禁带中引入3个能级,Ce掺杂可以形成6个新能级,Nd掺杂可以形成4个能级,并对杂质能级属性进行了初步分析.差分电荷密度分布显示,稀土掺杂可以使单层MoS2中的电子分布发生改变,尤其是f电子的存在会使差分电荷密度呈现出反差极大的物理图象.     

The effect of matrix on melting and solidification behaviours of embedded Pb-Sn alloy nanoparticles

The present investigation is aimed at understanding the effect of a matrix on the phase transformation of biphasic embedded Pb–Sn alloy nanoparticles. The melting and solidification behaviours of eutectic (Pb_26.1Sn_73.9) nanoparticles embedded in icosahedral (IQC) as well as decagonal quasicrystalline (DQC) matrix have been studied. Electron microscopic observations reveal that the major portion of the alloy nanoparticle consists of body-centred tetragonal β-(Sn) with face-centred cubic (Pb) constituting the cap. (Pb) bears specific orientation relationships (OR) with the surrounding IQC matrix, whereas β-(Sn) does not have any specific OR. For alloy particles embedded in the DQC matrix, both (Pb) and β-(Sn) bear specific OR. In case of IQC matrix, differential scanning calorimetric measurements reveal sharp melting but diffuse solidification peaks for the embedded nanoparticles. On the other hand, sharp melting and solidification peaks are observed for the nanoparticles embedded in the DQC matrix. The IQC and DQC are heat-treated at different temperatures to observe the effect of the matrix on the phase transformation of the alloy nanoparticles. The formation of well- developed facets in the nano-particles and defects in the matrix have been found to play a crucial role in determining the phase transformation of the alloy nanoparticles in the heat-treated samples. The experimental observations are rationalized using available literature.     

萃取分离-石墨炉原子吸收光谱法测定铁镍基高温合金中砷、铅、锡、锑、铋

基于砷、铅、锡、锑、铋与碘离子形成络合物,用MIBK萃取使其与基体分离, 用石墨炉原子吸收光谱法测定了铁镍基高温合金中这五种元素。文章主要对萃取条件及萃取后剩余基体对待测元素的影响进行了研究, 同时采用掩蔽的方法消除了合金中钨、铌、钽的干扰。在所选定的实验条件下,测得砷、铅、锡、锑、铋的回收率范围为93％～99％;相对标准偏差范围为8.8％～12％。     

ICP-AES在锌合金分析中的应用

研究了ICP-AES同时测定锌合金中Al、Pb、Fe、Cd、Cu、Sn的分析方法.考察了基体及酸度对以上6种元素分析线强度的影响,并采用基体匹配、背景扣除及内标法等进行校正.     

Superconducting transition temperatures of amorphous binary alloy systems based on Bi,Pb, Ga and Be

Quench condensed binary alloy films are produced by evaporation from two separated furnaces. The films contain the whole composition range of the respective alloy system in well defined arrangement.T _c is measured as a function of concentration. Eight predominantly amorphous alloy systems are studied: Bi—Ga, Pb—Ga, Pb—Bi, Be—Bi, Be—Pb, Be—Ga, Be—Al, Be—Li. In Bi—Ga and Pb—GaT _c is a linear function of concentration in the amorphous composition range. In Pb—BiT _c has a maximum. All Be-alloys show lower transition temperatures than pure quench condensed Be. Except for Be—Li all systems have aT _c minimum. The experiments are compared to aT _c calculation using tunelling spectroscopy data. Except for the Be-alloys the agreement is satisfying.     

Elastic moduli of nanocrystalline binary Al alloys with Fe,Co, Ti,Mg and Pb alloying elements

The paper studies the elastic moduli of nanocrystalline (NC) Al and NC binary Al–X alloys (X is Fe, Co, Ti, Mg or Pb) by using molecular dynamics simulations. X atoms in the alloys are either segregated to grain boundaries (GBs) or distributed randomly as in disordered solid solution. At 0 K, the rigidity of the alloys increases with decrease in atomic radii of the alloying elements. An addition of Fe, Co or Ti to the NC Al leads to increase in the Young’s E and shear μ moduli, while an alloying with Pb decreases them. The elastic moduli of the alloys depend on a distribution of the alloying elements. The alloys with the random distribution of Fe or Ti demonstrate larger E and μ than those for the corresponding alloys with GB segregations, while the rigidity of the Al–Co alloy is higher for the case of the GB segregations. The moduli E and μ for polycrystalline aggregates of Al and Al–X alloys with randomly distributed X atoms are estimated based on the elastic constants of corresponding single-crystals according to the Voigt-Reuss-Hill approximation, which neglects the contribution of GBs to the rigidity. The results show that GBs in NC materials noticeably reduce their rigidity. Furthermore, the temperature dependence of μ for the NC Al–X alloys is analyzed. Only the Al–Co alloy with GB segregations shows the decrease in μ to the lowest extent in the temperature range of 0–600 K in comparison with the NC pure Al.     

ICP-AES同时测定铝合金中Fe,Si,Cu,Mg,Mn,Ni,Zn,Ti,Cr,Sr等杂质元素

本文通过基体干扰和操作条件的试验研究，分别用基体匹配法和干扰系数法校正基体干扰和待测元素间的干扰，建立了以氢氧化钠溶样，ICP－AES同时测定铝合金中铁、锰、铜、锌、镁、钛、硅、镍、铬、锶等杂质元素的方法。方法快速、简便、可靠，回收率93％－102％，适用于进出口铝合金的快速检验。     

Growth of Ag on Pb Island with Si(111) Substrate

We study the growth of Ag on Pb island surface with low temperature scanning tunnelling microscopy.Two growth modes,the subsurface island mode and the surface alloy mode,are observed on tie substrate at room temperature and at 100 K,respectively.In the surface alloy mode,the perfect alloy AgPb_2 is formed on the Pb island surface after annealing.The two growth modes at different substrate temperatures are attributed to the existence of an exchange barrier of Ag atoms on the Pb island surface.The modulation of the exchange barrier by the quantum well states is also observed on the Pb island.     

The effect of embedded Pb on Cu diffusion on Pb/Cu(1 1 1) surface alloys

We have used scanning tunneling microscopy and low-energy electron microscopy to measure the thermal decay of two-dimensional Cu, Pb-overlayer, and Pb-Cu alloy islands on Pb-Cu(1 1 1) surface alloys. Decay rates covering 6-7 orders of magnitude are accessible by applying the two techniques to the same system. We find that Cu adatom diffusion across the surface alloy is rate-limiting for the decay of both Pb and Pb-Cu islands on the surface alloy and that this rate decreases monotonically with increasing Pb concentration in the alloy. The decrease is attributed to repulsive interactions between Cu adatoms and embedded Pb atoms in the surface alloy. The measured temperature dependences of island decay rates are consistent with first-principles calculations of the Cu binding and diffusion energies related to this “site-blocking” effect.     

Vacancy-mediated and exchange diffusion in a Pb/Cu(111) surface alloy: concurrent diffusion on two length scales

Pb diffuses in a Pb/Cu(111) surface alloy predominantly by exchange with surface vacancies and, much less frequently, by exchange with thermal Cu adatoms. Because the infrequent adatom exchanges transport Pb atoms much farther, both processes affect observations of Pb transport in the Pb/Cu(111) surface alloy.     

锗硅合金半导体中无声子参与光跃迁机制研究

研究了Ｓｉ１－ｘＧｅｘ合金半导体中无声子参与光嗅迁的产机制，对由杂质无规分布引起的无声子参与光跃迁给出了一个物理模型。用此模型计算了光跃迁偶极矩，给出了跃迁偶极矩的上限。提出了未掺杂Ｓｉ１－ｘＧｅｘ合金半导体中无声子参与光跃迁的一种跃迁机制，认为是Ｇｅ原子周围波函数畸变的集体行为。