Excitation energy dependence of SL2,3 X-ray fluorescent emission of BaNiS2 near the S 2p threshold

The results of measurements of SL_2,3 X-ray fluorescent spectra of BaNiS₂ near the S 2p threshold using tunable synchrotron radiation are presented. They are computed with FLAPW band structure calculations of BaNiS₂. The excitation energy dependence of the SL_2,3 spectra is found in the range of 163.5–173.5 eV which is attributed to excitation of inequivalent sulphur atoms (S(1) apical and S(2) in-plane sites). It allowed us to map separately the distribution of the S(2) and S(1)+S(2) 3s3d-partial density of states (DOS) in the valence band. We conclude that S 3d states participate in chemical bonding and hybridize with Ni 3d states.     

Magic Wavelengths for the 1S-2S and 1S-3S Transitions in Hydrogen Atoms

The dynamic dipole polarizabilities for 1S,2S and 3S states of the hydrogen atom are calculated using the finite B-spline basis set method,and the magic wavelengths for 1S-2S and 1S-3S transitions are identified.In comparison of the solutions from the Schrodinger and Dirac equations,the relativistic corrections on the magic wavelengths are of the order of 10~(-2) nm.The laser intensities for a 300-E_r-deep optical trap and the heating rates at 514 and 1371 nm are estimated.The reliable prediction of the magic wavelengths would be helpful for the experimental design on the optical trapping of the hydrogen atoms,and in turn,it would be helpful to improve the accuracy of the measurements of the hydrogen 1S-2S and 1S-3S transitions.     

Experimental determination of the helium 2(3)P(1)-1(1)S0 transition rate

We present the first experimental determination of the 2(3)P(1)-1(1)S0 transition rate in helium and compare this measurement with theoretical quantum-electrodynamic predictions. The experiment exploits the very long (approximately 1 minute) confinement times obtained for atoms magneto-optically trapped in an apparatus used to create a Bose-Einstein condensate of metastable (2(3)S1) helium. The 2(3)P(1)-1(1)S0 transition rate is measured directly from the decay rate of the cold atomic cloud following 1083 nm laser excitation from the 2(3)S1 to the 2(3)P1 state, and from accurate knowledge of the 2(3)P1 population. The value obtained is 177+/-8 s(-1), which agrees very well with theoretical predictions, and has an accuracy that compares favorably with measurements for the same transition in heliumlike ions higher in the isoelectronic sequence.     

An XPS—AES study of gaseous xanthates and related sulfur-containing compounds

Core XPS spectra for carbon, oxygen, and sulfur and KLL Auger spectra for sulfur in CH₃OCS₂CH₃, (CH₃OCS₂)₂, CS₂, and OCS have been measured and relaxation shifts determined for the sulfur atoms by combining the S 1s measurement with the S KLL (¹D₂) measurement.Relaxation shifts of the sulfur atoms were also estimated from CNDO results for the neutral and core-ionized molecules using the equivalent cores approximation. The results are in qualitative agreement with the measurements, but exaggerate the relaxation by about 100%.The results show that the bonding of the (CH₃O-) group in the two xanthate compounds is very similar. The ionization energies of the S and -S- atoms within the xanthate molecules differ from each other by 1.5 eV; this difference arises almost entirely from the initial-state charge distribution rather than from final-state relaxation. However, the ionization energies of similarly bonded sulfur atoms are nearly the same. The effect of the oxygen atom on the bonding of the carbon and -S- atoms in the (-CS₂-) group in the xanthate compounds is to increase the (C 1s-S 2p_{$\text{3}\text{2}$}) ionization energy difference from the value reported for aliphatic disulfides.     

A study of the pressure vessel steel of the WWER-440 unit 1 of the Kozloduy nuclear power plant

A comparison between highly neutron irradiated samples from the region of weld № 4 and low irradiated samples from weld № 1 taken from the pressure vessel of the WWER-440 Unit № 1 of the Kozloduy NPP has been performed. Measurements of the residual activity of samples from the outer surface of the reactor pressure vessel bottom corpus reveal very low activity of ⁶⁰Co. Insofar as there the base and weld metal appear to be exposed to a very low neutron fluence, the samples from these locations can be considered as practically not affected and may serve as a reference basis for comparison with highly irradiated pressure vessel regions. The Mössbauer parameters isomer shift (IS) and quadrupole splitting (QS) were found to be absolutely irradiation insensitive. A stepwise reduction of the internal hyperfine magnetic field B_hf, each by about 2.6 T, was observed. This can be attributed to the replacement of one or two surrounding iron atoms as first nearest neighbors by non-iron alloying atoms. The Mössbauer experimental line widths for irradiated and non-irradiated samples are practically the same, which is a quite unexpected result. The area fraction ratio for the three main Zeeman sextet subspectra S1:S2:S3 shows very high irradiation sensitivity. For the bottom low irradiated region of the reactor vessel the values are S1:S2:S3 = 50.1:40.0:9.4. After seven years of operation between the pressure vessel annealing in 1989 and the autumn of 1996 when the samples from weld № 4 were taken the ratio changes strongly to S1:S2:S3 = 56.4:34.7:8.5. A possible explanation of this result is that neutron irradiation gives rise to a precipitation process involving predominantly alloying atoms as Ni, Mn, Cr, Mo and V which become mobile and precipitate in the form of carbides and/or P-rich phases and alloying atom aggregates. This “refinement” process lowers the partial area of subspectra S2 and S3 where alloying atoms are involved and leads to a higher area fraction of the pure iron component S1, which is the major experimental result. For a more complete Mössbauer investigation on the processes of generation of structure defects caused by the neutron fluence, a new series of measurements will be performed by using a set of so-called surveillance specimens with different irradiation histories which are available only for the WWER-1000 reactors of the Kozloduy NPP.     

Structure of Na2S–GeS2 glasses studied by using neutron and X-ray diffraction and reverse Monte Carlo modeling

Neutron and X-ray diffraction measurements were performed to investigate the structure of Na₂S–GeS₂ glasses synthesized by mechanical alloying. The Ge–S coordination numbers calculated from the total correlation functions show that GeS₄ tetrahedra form the basic framework structure of Na₂S–GeS₂ glasses. In addition, a three-dimensional structural model of the (Na₂S)₅₀(GeS₂)₅₀ glass was obtained by using reverse Monte Carlo (RMC) simulation on neutron and X-ray diffraction data, and it was compared with the RMC model previously obtained for a (Li₂S)₅₀(GeS₂)₅₀ glass. The results show that the Ge–S framework structures in the two glasses are almost the same in the short and intermediate ranges; that is, the Ge–S framework structures are formed mainly by the connection of corner-sharing GeS₄ tetrahedra. Many of the Na ions are coordinated by four S atoms, which are non-bridging S atoms and/or bridging S atoms.     

H,Cl和F原子钝化Cu_2ZnSnS_4(112)表面态的第一性原理计算

采用基于密度泛函理论的第一性原理计算方法系统研究了Cu_2ZnSnS_4体相的晶格结构、能带、态密度及表面重构与H,Cl和F原子在Cu_2ZnSnS_4(112)表面上的吸附和钝化机理.计算结果表明:表面重构出现在以金属原子Cu-Zn-Sn终止的Cu_2ZnSnS_4(112)表面上,并且表面重构使表面发生自钝化;当单个H,Cl或F原子吸附在S原子终止的Cu_2ZnSnS_4(112)表面上时,相比于桥位(bridge)、六方密排(hcp)位和面心立方(fcc)位点,三种原子均在特定的顶位(top)吸附位点表现出最佳稳定性.当覆盖度为0.5 ML时,无论H,Cl还是F原子占据Cu_2ZnSnS_4(112)表面的2个顶位均具有最低的吸附能.以S原子终止的Cu_2ZnSnS_4(112)表面在费米能级附近的电子态主要由价带顶部Cu-3d轨道和S-3p轨道电子贡献,此即表面态.当H,Cl或F原子在表面的覆盖度达0.5 ML时,费米能级附近的表面态降低,其中H原子钝化表面态的效果最佳,Cl原子的效果次之,F原子的效果最差.表面态降低的主要原因在于吸附原子从S原子获得电子致使表面Cu原子和S原子在费米能级处的态密度峰几乎完全消失.     

Adsorption studies of Pd on MoS2

Adsorption of Pd on the basal plane of MoS₂ layer compound has been studied in an UHV system with AES, LEED and WF measurements. For substrate temperatures at or below 500 K the deposited Pd formed initially 2D islands. Upon further Pd deposition a number of the 2D islands, depending on temperature, changed to 3D particles. At 700 K Pd grew to 3D particles from the early stages of its deposition. Heating of Pd-covered MoS₂ at RT caused a change of the 2D islands to 3D particles which coalesce to larger and fewer. The Pd adatoms did not interact with the surface S atoms as Fe does. The Pd particles thus remain clean on MoS₂ which is promising in heterogeneous catalysis. At 1200 K a small amount of Pd atoms remained about uniformly distributed and submerged under the S atoms of the outmost layer of MoS₂.     

Anisotropic hyperfine interactions limit the efficiency of spin-exchange optical pumping of ³He nuclei

We use accurate ab initio and quantum scattering calculations to demonstrate that the maximum 3He spin polarization that can be achieved in spin-exchange collisions with potassium (3?K) and silver (1??Ag) atoms is limited by the anisotropic hyperfine interaction. We find that spin exchange in Ag-He collisions occurs much faster than in K-He collisions over a wide range of temperatures (10-600 K). Our analysis indicates that measurements of trap loss rates of 2S atoms in the presence of cold 3He gas may be used to probe anisotropic spin-dependent interactions in atom-He collisions.     

Production of the excited Ne(2p 5 3p) atoms by dissociative recombination in the afterglow of high frequency neon discharge

Experimental results are presented of the measurements of the population of the Ne(2p ⁵ 3p) atoms from the time dependences of the relative intensities of the spectral lines corresponding to 3s -3p transitions in the afterglow period of a high frequency neon glow discharge at pressures from 266 Pa to 4 kPa. The partial recombination coefficients were determined from these measurements as a function of gas pressure and they are compared with measurements of other authors. It is shown that at low gas pressures the Ne(2p ⁵ 3p) atoms are also populated only in the dissociative recombination in spite of the fact that the dominant loss process of charged particles is the ambipolar diffusion.     

Fe-Cr-Al合金高温氧化行为电子理论研究

从电子层面系统研究Fe-Cr-Al合金氧化膜的形成机理,杂质硫对氧化膜黏附性的影响,稀土元素在改善氧化膜黏附性方面的作用,揭示合金氧化的物理本质.研究表明氧使Al在合金表层的环境敏感镶嵌能最低,促使Al原子从合金内部向合金表面扩散,最终在合金表面偏聚.由于氧与Al间的亲和力较大,氧原子易与Al结合生成Al2O3保护膜.杂质S在基体/氧化膜界面的环境敏感镶嵌能较低,可通过扩散偏聚在基体/氧化膜界面,削弱氧化膜与合金基体的结合力.当合金中加入Y后,Y易与S结合形成稳定的硫化物,阻碍S向基体/氧化膜界面的偏聚,显著提高氧化膜的黏附性,提高合金抗高温氧化能力.     

基态原子与理想金属Au表面间的范德瓦尔斯作用

研究了基态碱金属原子与理想金属Au表面间的范德瓦尔斯(vdW)作用.通过分析电四极跃迁对vdW的贡献,构建了计算超精细能级碱金属原子与理想金属表面间vdW作用系数C3的理论模型.以85Rb、133Cs为例,计算了其基态原子超精细能级的C3系数.其中85Rb: 52S1/2 (F=2)及52S1/2 (F=3)对应的C3系数分别为:2.2409 及2.2425 ;133Cs: 62S1/2 (F=3)及62S1/2 (F=4)分别对应 2.4480 及2.4538 .研究还发现随着 的增大,C3增大,z (原子与金属表面之间的距离)不变时,原子与理想金属表面间vdW作用增强. 这一研究在实现原子囚禁及介质表面量子反射等方面具有重要意义     

基态原子与理想金属Au表面间的范德瓦尔斯作用

研究了基态碱金属原子与理想金属Au表面间的范德瓦尔斯(vdW)作用.通过分析电四极跃迁对vdW的贡献,构建了计算超精细能级碱金属原子与理想金属表面间vdW作用系数C3的理论模型.以85Rb、133Cs为例,计算了其基态原子超精细能级的C3系数.其中85Rb: 52S1/2 (F=2)及52S1/2 (F=3)对应的C3系数分别为:2.2409 及2.2425 ;133Cs: 62S1/2 (F=3)及62S1/2 (F=4)分别对应 2.4480 及2.4538 .研究还发现随着 的增大,C3增大,z (原子与金属表面之间的距离)不变时,原子与理想金属表面间vdW作用增强. 这一研究在实现原子囚禁及介质表面量子反射等方面具有重要意义     

Structures of sulfur on TiO2(1 1 0) determined by scanning tunneling microscopy, X-ray photoelectron spectroscopy and low-energy electron diffraction

The temperature dependent adsorption of sulfur on TiO₂(1 1 0) has been studied with X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and low-energy electron diffraction (LEED). Sulfur adsorbs dissociatively at room temperature and binds to fivefold coordinated Ti atoms. Upon heating to 120°C, 80% of the sulfur desorbs and the S 2p peak position changes from 164.3±0.1 to 162.5±0.1 eV. This peak shift corresponds to a change of the adsorption site to the position of the bridging oxygen atoms of TiO₂(1 1 0). Further heating causes little change in S coverage and XPS binding energies, up to a temperature of 430°C where most of the S desorbs and the S 2p peak shifts back to higher binding energy. Sulfur adsorption at 150°C, 200°C, and 300°C leads to a rich variety of structures and adsorption sites as observed with LEED and STM. At low coverages, sulfur occupies the position of the bridging oxygen atoms. At 200°C these S atoms arrange in a (3×1) superstructure. For adsorption between 300°C and 400°C a (3×3) and (4×1) LEED pattern is observed for intermediate and saturation coverage, respectively. Adsorption at elevated temperature reduces the substrate as indicated by a strong Ti³⁺ shoulder in the XPS Ti 2p_3/2 peak, with up to 15.6% of the total peak area for the (4×1) structure. STM of different coverages adsorbed at 400°C indicates structural features consisting of two single S atoms placed next to each other along the [0 0 1] direction at the position of the in-plane oxygen atoms. The (3×3) and the (4×1) structure are formed by different arrangements of these S pairs.     

Ratiometric comparison of intense field ionization of atoms and diatomic molecules

Intense-laser ionization rates for rare gas atoms and diatomic molecules have been precisely compared by making simultaneous measurements of ionization yield vs laser intensity for mixed atomic and molecular targets. At a given laser intensity, the N (2) and F (2) ionization yields are slightly greater than that of Ar. Conversely, comparison of O (2) and S (2) with Xe indicates significant ionization suppression in these molecules. Recent molecular ionization models that successfully describe ionization suppression in O (2) and its absence in N (2) fail to explain our observations in F (2) and S (2).     

The magnetic properties and magnetocaloric effects in binary R-T(R = Pr,Gd,Tb,Dy,Ho,Er,Tm;T = Ga,Ni,Co,Cu)intermetallic compounds

In this paper, we review the magnetic properties and magnetocaloric effects(MCE) of binary R–T(R = Pr, Gd, Tb,Dy, Ho, Er, Tm; T = Ga, Ni, Co, Cu) intermetallic compounds(including RGa series, RNi series, R_(12)Co_7 series, R_3 Co series and RCu_2series), which have been investigated in detail in the past several years. The R–T compounds are studied by means of magnetic measurements, heat capacity measurements, magnetoresistance measurements and neutron powder diffraction measurements. The R–T compounds show complex magnetic transitions and interesting magnetic properties.The types of magnetic transitions are investigated and confirmed in detail by multiple approaches. Especially, most of the R–T compounds undergo more than one magnetic transition, which has significant impact on the magnetocaloric effect of R–T compounds. The MCE of R–T compounds are calculated by different ways and the special shapes of MCE peaks for different compounds are investigated and discussed in detail. To improve the MCE performance of R–T compounds,atoms with large spin(S) and atoms with large total angular momentum(J) are introduced to substitute the related rare earth atoms. With the atom substitution, the maximum of magnetic entropy change(?SM), refrigerant temperature width(Twidth)or refrigerant capacity(RC) is enlarged for some R–T compounds. In the low temperature range, binary R–T(R = Pr, Gd,Tb, Dy, Ho, Er, Tm; T = Ga, Ni, Co, Cu) intermetallic compounds(including RGa series, RNi series,R_(12)Co_7 series, R_3 Co series and RCu_2series) show excellent performance of MCE, indicating the potential application for gas liquefaction in the future.     

Nb-Al合金高温氧化机理

通过自编软件建立了铝氧化膜与基体铌界面的原子集团模型,用递归法计算了合金的原子埋置能、原子结合能等电子参数,从电子层面分析铌合金高温氧化机理.研究表明:铝通过晶界扩散偏聚在合金表面,并与氧结合生成致密的Al2O3氧化膜,阻挡氧向铌基体扩散.晶界和稀土元素能提高氧化膜与基体间的原子结合能,增加其界面的结合强度,加强氧化膜与基体铌间的黏附性.因此,通过在合金中添加稀土元素或细化合金晶粒均能提高铌合金的抗高温氧化性能.     

Accurate optical lattice clock with 87Sr atoms

We report a frequency measurement of the 1S0-3P0 transition of 87Sr atoms in an optical lattice clock. The frequency is determined to be 429 228 004 229 879(5) Hz with a fractional uncertainty that is comparable to state-of-the-art optical clocks with neutral atoms in free fall. The two previous measurements of this transition were found to disagree by about 2 x 10(-13), i.e., almost 4 times the combined error bar and 4 to 5 orders of magnitude larger than the claimed ultimate accuracy of this new type of clocks. Our measurement is in agreement with one of these two values and essentially resolves this discrepancy.