含Nb或Ge的锆合金表面氧吸附行为的第一性原理研究

采用基于密度泛函理论的第一性原理方法, 研究了纯锆表面和含Nb或Ge锆合金表面上氧的吸附性质. 结果表明, Nb和Ge对Zr(0001), (1120)和(1010)表面吸附性质的影响各不相同. 根据计算得到的偏聚能结果, Nb和Ge迁移到Zr(0001)表面比迁移到其他两个表面更容易, 而Nb和Ge 都可以降低Zr(0001)表面对氧原子的吸附能力, 因此这两种元素都能抑制锆合金的初始氧化. 进一步的电子结构分析发现, Nb和Ge改变表面对氧原子的吸附能力是通过改变表面d能带的分布来实现的.     

“Glassy” low-temperature thermal properties in crystalline superconducting ZrNb alloys

The general characteristics of the specific heat and thermal conductivity of glasses have been found in a quenched single crystal of superconducting ZrNb(20%). From consideration of the diffusionless dynamical fluctuations between the ω and β atomic configurations of the ZrNb alloy, an atomic tunneling picture at low temperatures is proposed. The degree of these “glassy” properties decreases in a quenched ZrNb(8%) crystal and also in the annealed ZrNb(20%) sample. These changes are explained by the formation of large ω domains, which do not favor rapid tunneling motion.     

Elektronenlawinen und elektrischer Durchschlag in KBr-Kristallen

^90m Nb was produced by the reaction⁹⁰Zr(d, 2n). Comparison of its half-lives in two different chemical environments (Nb atoms in metallic Zr and in the niobium-fluoride complex) showed no difference greater than the experimental error of 1%, whileCooper et al. have reported that the half-life of^90m Nb nuclei is shorter by 3.6% in metallic Nb than in the niobium-fluoride complex. — In addition, the absolute value of the half-life of^90m Nb in metallic Zr was determined to beT _1/2=(19.2±0.3) sec.     

Zr基大块非晶中添加元素对非晶形成能力及耐蚀性的影响

运用实空间递归方法研究了添加元素Nb,Ta,Y,La对Zr基非晶合金的非晶形成能力和耐腐蚀性能的影响.用计算机编程构造了Zr基非晶中初始晶化相Zr₂Ni的原子结构模型,用Zr₂Ni中的二十面体原子团簇模拟非晶中的二十面体团簇.计算了替代二十面体中心或顶角位置原子前后Ni,Zr及合金元素的局域态密度、团簇中心Ni与近邻Zr原子及Ni与替代元素Nb,Ta,Y,La间的键级积分,还计算了合金元素替代前后团簇的费米能级.局域态密度计算结果表明：合金元素Cu占据二十面体团 关键词： 电子结构 Zr基大块非晶 非晶形成能力 耐蚀性     

The decay of 31 sec98Zr, 2.9 sec98Nb and 51 min98Nb

TheΒ- andγ-radiations of⁹⁸Zr and^{98m, g} Nb have been investigated employing scintillation and semiconductor spectrometers and coincidence techniques. Sources of⁹⁸Nb were produced by the⁹⁸Mo(n, p)⁹⁸Nb reaction, sources of⁹⁸Zr by fission of²³⁵U with thermal neutrons applying chemical separations. For⁹⁸Zr, a half-life of 30.7±0.4 sec and aQ _β-value of 2.3±0.2 MeV were obtained, for the⁹⁸Nb isomers, half-lives of 2.86±0.06 sec and 51.3±0.4 min, andQ _β-values of 4.8±0.2 MeV and 4.5±0.2 MeV, respectively. Noγ-rays were observed in the decay of⁹⁸Zr. The decay of 2.9 sec⁹⁸Nb was found to involve 11γ-ray transitions. In the decay of 51 min⁹⁸Nb, 54γ-transitions were detected. Spin and parity of 1⁺ and 4^? were deduced for the isomeric states of⁹⁸Nb.     

The beta decay of88gNb and88mNb

The level structure of⁸⁸Zr is investigated via the beta decay of^88g Nb and^88m Nb whose half-lives are measured to be 14.4±0.2 m and 7.7±0.1 m, respectively. The decay properties are studied by means of beta and gamma spectroscopy techniques. The level structure of⁸⁸Zr populated in the decays of both isomers is proposed with deducedJ ^π values. Theβ-decay energies for^88g Nb and^88m Nb are measured to be 7.55±0.10 and 7.59±0.10 MeV, respectively. The structure is discussed in terms of the shell model.     

Hyperfine Interaction Studies on Y, Zr, Nb, Mo, Rh, In and Xe in Co

Nuclear magnetic resonance on oriented nuclei and modulated adiabatic fast passage on oriented nuclei measurements were performed on several 4d and 5sp impurities in polycrystalline Co(fcc) foils and Co(hcp) single crystals. The hyperfine fields of Y and Zr in Co(fcc), the hyperfine fields of Y, Zr, Nb, Mo, Rh, In and Xe in Co(hcp), the electric field gradients of Zr, Nb and In in Co(hcp), and the nuclear spin-lattice relaxations of Zr, Nb, Rh and In in Co(hcp) were determined. The dependence of the hyperfine fields and electric field gradients in Co(hcp) on the angle between the magnetization and the c axis was investigated in most cases. The magnetic-field dependence of the spin-lattice relaxation was studied for Nb, Rh and In in Co(hcp), applying the magnetic field perpendicular to the c axis. The known hyperfine interaction parameters of the 4d and 5sp impurities in Co(fcc) and Co(hcp) are summarized. The new results provide a more detailed picture of the hyperfine interaction in Co.     

Study of dependence of quasi-particle alignment on proton and neutron numbers in A = 80 region through g-factor measurements

Dependence of quasi-particle alignment on proton and neutron numbers has been studied in A?=?80 mass region through g-factor measurements by using TMF-IMPAD. The experimental results show that for the nuclides ⁸⁴Zr, ⁸⁵Zr and ⁸⁶Zr with Z?=?40 the proton alignment is followed by the neutron alignment in ⁸⁴Zr and ⁸⁵Zr, while the neutron alignment is followed by the proton alignment in ⁸⁶Zr, and for the nuclides ⁸²Sr, ⁸³Y, ⁸⁴Zr and ⁸⁵Nb with N?=?44 the proton aligns only in ⁸²Sr, the proton alignment occurs first that is followed by the neutron alignment in ⁸³Y and ⁸⁴Zr and the neutron alignment is followed by the proton alignment in ⁸⁵Nb. Proton and/or neutron alignments lead to different patterns of the g-factor variation with spin.     

Proximity effect in Nb/Zr multilayers with variable Nb/Zr ratio

We have investigated the effect of varying the individual layer thickness on the superconducting transition temperature (T_C) of Nb/Zr multilayers. These thin film multilayer structures were deposited using UHV magnetron sputtering with layer thickness ranging from 0.5 to 8 nm. In conformity with the predictions of the de Gennes equations in the Cooper limit (layer thickness small compared to coherence length), we find that the T_C increases with increasing thickness of the Nb layer (when the Zr layer thickness is constant), and decreases with increasing thickness of the Zr layer (when the Nb layer thickness is constant). The possible effect of the existence of an interfacial Nb-Zr layer is discussed. We also point out the marked influence of the in-plane grain dimension on the T_C in these multilayers.     

间隙原子对ZnNb2O6光电特性影响的第一性原理研究

基于密度泛函理论第一性原理,研究Zn、Nb、O间隙原子对ZnNb₂O₆体系光电特性的影响。分析显示：间隙原子对体系晶格畸变的影响与间隙原子几何尺寸有关。缺陷结构中,由于间隙原子电负性存在差异,也是产生晶格畸变的因素。光电特性分析显示：含有Zn、Nb间隙原子的体系表现为n型简并半导体。且Nb_i表现出较强的介电效应,主要与Nb的离子势与电离能有关。O_i表现为p型简并半导体,对光电效应贡献较小。结果表明Nb_i体系有良好的光电特性,在实际应用中具有较大潜力。     

High-spin states in89Nb,88Zr and88Nb with a shell-model description of theN=48 andN=47 nuclei

The reactions⁸⁹Y(α,4nγ),⁸⁹Y(α,p4nγ) and⁸⁹Y(α,5nγ) were used to populate high-spin states in, respectively,⁸⁹Nb,⁸⁸Zr and the previously unstudied nucleus⁸⁸Nb. These states were deduced via in-beam gamma-ray spectroscopy. The results of a shell-model study ofN=48⁸⁸Zr,⁹⁰Mo,⁸⁷Y,⁸⁹Nb andN=47⁸⁷Zr,⁸⁸Nb nuclei are compared to experiment.     

Study on the electronic structure and hydrogen adsorption by transition metal decorated single wall carbon nanotubes

The ground state geometry and electronic structure of various 4d transition metal (TM) atom (Y, Zr, Nb and Mo) decorated single wall carbon nanotubes (SWCNTs) are obtained using density functional theory and the projector augmented wave (PAW) method. We found a systematic change in the adsorption site of the transition metal atom with increasing number of d electrons. We also predicted that Y and Zr decorated SWCNTs are metallic whereas Nb and Mo decorated SWCNTs are semiconducting. From detailed electronic structure and Bader charge analysis we found that the systematic variation of the adsorption site with the number of d electrons is related to the decreasing amount of charge transfer from the TM atom to the SWCNT along the 4d series. We have also studied the hydrogen adsorption capabilities of these decorated SWCNTs to understand the role of transition metal d electrons in binding the hydrogen molecules to the system. We found that metallic SWCNT + TM systems are better hydrogen adsorbers. We showed that the hydrogen adsorption by a TM decorated SWCNT will be maximum when all the adsorptions are physisorption and that the retention of magnetism by the system is crucial for physisorption.     

Gamow-teller strength distribution in the vicinity of A = 90: (I). Schematic calculation of GT strength in 90, 92, 94Nb

The distributions of Gamow-Teller strength in ^{90, 92, 94}Nb have been calculated utilizing the so-called GT force in the random phase approximation. For ⁹⁰Nb the calculated distribution is in striking agreement with that part of the ⁹⁰Zr(p, n) excitation function leading to 1⁺ excitations in ⁹⁰Nb and qualitative agreement is demonstrated for data from the reactions ^{92, 94}Zr(p, n). Some 25 % of the GT strength is found to lie well below the structureless giant resonance proposed by Ikeda et al. The implications of this result to the β-decay properties of neutron rich nuclei near A = 90 are discussed.     

Excitation functions for the production of90Nb and88Y by irradiation of zirconium with deuterons

Excitation functions for reactions induced by deuterons on natural zirconium and⁹⁰Zr targets have been measured radiochemically with the stacked foil technique between ≈9 and 27 MeV. The observed reactions are Zr(d,xn)⁹⁰ Nb, Zr(d,axn)⁸⁸Y,⁹⁰Zr(d, 2n)⁹⁰Nb and⁹⁰Zr(d, α)⁸⁸Y. The excitation functions for the reactions⁹¹Zr(d, 3n)⁹⁰Nb and⁹¹Zr(d, αn)⁸⁸Y have been deduced from the results mentioned above. Calculations of the excitation function for the (d, 2n) reaction have been performed with two different treatments, each one taking into account two competitive mechanisms. The compound-statistical model plus Hittmair's stripping theory accounts quite well for the (d, 2n) cross sections observed. However, the agreement obtained with Peaslee-Otozai's theory is excellent and the set of parameters used more reasonable. It has been assumed that the stripping mechanism can have no contribution to the (d, α) reaction. Accordingly, calculations for this reaction have been done using the compound-statistical model and the entire absorption process followed by the evaporation of an α particle. No good agreement is obtained with either theory.     

The level scheme of91Nb from the reaction90Zr (p, γ)91Nb

The level scheme of⁹¹Nb has been investigated with the reaction⁹⁰Zr(p, γ)⁹¹Nb. Proton energies between 3.0 and 7.2 MeV were used. The γ spectra were taken with Ge(Li) detectors. Primary γ transitions to 36 excited states of⁹¹Nb up to 3.8 MeV excitation energy and many secondary γ transitions from the decay of those states were observed, leading to an extension of the known level scheme. The proton binding energy for⁹¹Nb was determined as (5167± 5) keV. Eleven γ transitions in⁹⁰Zr, part of them new, from the competing reaction⁹⁰Zr(p, p′ γ) were also observed.     

铌对钨中氦行为影响的第一性原理研究

采用第一性原理计算方法系统研究了合金化元素铌(Nb)对钨(W)中氦(He)溶解和扩散行为的影响.研究发现,Nb的存在显著降低了He在W中的溶解能,Nb可以作为W中He捕陷中心,在最稳定位置处Nb对He的捕陷能达到0.37 eV.通过电荷分析发现,这主要是因为Nb的存在引起了W中电荷密度的重新分布.而He在W中的扩散能垒将随着He—Nb间距离的缩小逐渐降低,这从动力学上表明He被Nb捕陷是可行的.因此,Nb的存在将有利于W中He的聚集成泡.     

超导材料Nb3Ge表面氧化

运用密度泛函理论计算了氧（O）在Nb3Ge表面的吸附,结果表明O倾向于吸附在Nb原子周围,并与Nb的电子轨道发生了明显的交叠,O与Nb形成兼具共价键和离子键特性的化学键。利用X射线光电子能谱对自然氧化的Nb3Ge表面进行成分分析发现:氧化层中只存在Nb的氧化物,理论计算结果与实验结果一致。由于O容易与Nb结合,最外层的Nb因逐渐氧化而耗尽,在接触势的驱使下,内部的Nb原子与最外层的Ge原子交换,最终使得Nb与O的形成氧化物在Nb3Ge表面聚集,在该氧化层下面是由于Nb的耗尽而形成的Ge聚集层。     

Polarization Kinetics in Transparent Pb(Mg1/3Nb2/3)O3–23Pb(Zr0.53Ti0.47)O3 Ceramic

Physics of the Solid State - The polarization kinetics in a transparent Pb(Mg1/3Nb2/3)O3–23Pb(Zr0.53Ti0.47)O3 ferroceramic is investigated in the electric fields of 0 < E < 6...     

On the importance of indirect processes in one particle transfer reactions induced by heavy ions

The reaction ⁹⁶Zr(¹⁶O, ¹⁵N) ⁹⁷Nb to the …1g ${}_{\mathrm{<mtext>9</mtext><mtext>2</mtext>}}$ ?3^? (⁹⁶Zr);j〉 septulet is calculated in the coupled channel Born approximation. Direct and indirect transfer processes are found to be of the same order of magnitude and show similar j-dependence.     

Heats of formation of interstitial compounds and their alloys

The bonding of compounds of the form RY in the NaCl structure is predominantly ionic, as shown by spectroscopic studies of charge transfer. A formula for the heats of formation of these compounds (R=Ti, Zr, Hf, V, Nb, Ta and Y=C, N, O) is constructed based on a modification of Pauling's electronegativity table. The formula yields good agreement with experiment, and is refined to yield more accurate values of the R electronegativities. The heat of formation of NbN is anomalously small, and this may be correlated with its high superconducting transition temperature. Miscibility gaps in the alloy systems R′_xR″_1?xC are discussed.