Dielectric relaxation in thin-film metal-PZT-ferroelectric-metal structures

The parameters of the Colle-Colle-type distribution function for the time constant of Pb(Zr_0.52Ti_0.48)O₃ thin-film layers and the pattern of the bulk resistivity distribution through the film thickness have been derived from measured frequency dependences of the complex capacitance of metal-PZT-ferroelectric-metal thin-film structures within the 100 Hz to 100 MHz range. Fiz. Tverd. Tela (St. Petersburg) 40, 1915–1918 (October 1998)     

Structural and cathodoluminiscent properties of Zr0.95Ce0.05O2 nanopowders prepared by sol-gel and template methods

Nanopowders of Zr_0.95Ce_0.05O₂ composition have been prepared by a standard Pechini-type sol-gel process and by means of a colloidal crystal template approach. In the latter method, inverse opal Zr_0.95Ce_0.05O₂ powders were fabricated employing poly(methyl methacrylate) (PMMA) colloidal crystals as a template. The effects of the two different synthesis routes on the structure and microstructural characteristics of the prepared nanopowders were evaluated by X-ray diffraction and scanning electron microscopy. For both preparation routes, the X-ray diffraction analysis has shown that a tetragonal fluorite structure is formed with a crystallite size of ∼35-40 nm. The scanning electron microscopy measurements indicate that the powder obtained by the sol-gel Pechini-type process is comprised of nanoparticles that are arranged in agglomerates with shape and size relatively uniform whereas the inverse opal Zr_0.95Ce_0.05O₂ nanopowders exhibit the formation of macropores with a mean size of ∼100 nm. The cathodoluminescence spectra of the prepared Zr_0.95Ce_0.05O₂ nanomaterials have been measured in the 300-800 nm wavelength range. The powder prepared by sol-gel method yields a broad emission band centered at 482 nm whereas the emission from the inverse opal preparation is considerably less intense.     

Zr48Cu45Al7大块金属玻璃的原子结构研究

应用同步辐射X射线衍射(XRD)和广延X射线吸收精细结构边方法(EXAFS),结合反蒙特卡罗(RMC)拟合、Voronoi分形技术等对Zr₅₀Cu₅₀二元和Zr₄₈Cu₄₅Al₇三元金属玻璃材料的微观结构进行了系统的研究.结果表明:ZrCuAl三元金属玻璃中Al原子与Zr原子、Cu原子之间存在强相互作用,表现为键长的明显缩短,导致其微观结构中的Voronoi团簇体积普遍小于Zr_{50关键词： 大块金属玻璃 原子结构 玻璃形成能力 同步辐射技术}     

Cu-Zr-Ti系Cu基块体非晶合金的形成和成分优化

利用与团簇相关的变电子浓度判据研究了过渡金属Cu-Zr-Ti系中Cu基块体非晶合金的形成区域和成分特征.据此判据在Cu-Zr-Ti系相图中确定出三条特殊的成分线，(Cu_9／13Zr_4／13)_100-xTi_x，(Cu_0.618Zr_0.382)_100-xTi_x和(Cu_0.56Zr_0.44)关键词： 块体非晶合金 Cu-Zr-Ti合金 原子团簇 电子浓度     

Magnetoimpedance effect in Nanoperm alloys

The influence of isothermal annealing (1 h at 600 °C in Ar atmosphere) on the soft magnetic properties and magnetoimpedance (MI) effect has been studied in ribbons of the following Nanoperm alloys: Fe₉₁Zr₇B₂, Fe₈₈Zr₈B₄, Fe₈₇Zr₆B₆Cu₁ and Fe₈₀Zr₁₀B₁₀. A maximum MI ratio of about 27% was measured for the nanocrystalline alloy Fe₈₇Zr₆B₆Cu₁ at a driving frequency of 0.2 MHz. The thermal annealing led to magnetic softening for this alloy, while a hardening is observed for the Fe₈₀Zr₁₀B₁₀ alloy.     

Local structure of amorphous Zr3Fe

It is shown that the chemical short-range order (CSRO) of amorphous Zr₃Fe studied by Mössbauer spectroscopy is similar to the CSRO of metastable crystalline Zr₃Fe formed during crystallization while it is quite different from the CSRO of the stable crystalline compounds (ZrFe₂, Zr₂Fe and orthorhombic Zr₃Fe).     

In situ hot-stage transmission electron microscopy of Pb(Zr0.52Ti0.48)O3

The domain structure of Pb(Zr_0.52Ti_0.48)O₃ before and after hot-stage experiment has been studied. The influence of maximum temperature, heating and cooling rate on the domain configuration of Pb(Zr_{1? x} , Ti _x )O₃ with x = 0.40, 0.45, 0.48 and 0.55 was analysed. A reliable basis for further hot-stage experiments of Pb(Zr_1?x, Ti_x)O₃ has been established. The investigations revealed a temperature dependent appearance and disappearance of nano- and microdomains. The appearance of microdomains in the nano scale range during cooling, denoted as domain miniaturisation, and the time dependent recovering of the former domain structure, revealed that under specific experimental conditions the domain configuration is reversible.     

Co-Zr非晶薄膜的磁感生各向异性

利用射频溅射法制得的Co₉₁Zr₉和Co₈₆Zr₁₄两种成分的样品,对其感生各向异性在等温退火时的再取向作了详细研究。发现其热稳定性随含Zr量的增加而提高,求得其激活能分别为1.7eV和2.5eV。并对其感生各向异性随含非磁性金属原子的增加而下降的现象给出一个新解释。 关键词：     

Hydrogen depth profile in sputtered CuxZr1-x amorphous alloys studied by nuclear reaction analysis. Evolution as a function of annealing temperature.

Hydrogen depth profiles in thin films of sputtered Cu_xZr_1-x amorphous alloys have been measured using the resonant nuclear reaction ¹H (¹⁵N, αγ)¹²C. In Cu_0.3Zr_0.7, Cu_0.4Zr_0.6 and Cu_0.5Zr_0.5 alloys the hydrogen bulk concentrations expressed bythe atomic ratio H/Zr are respectively 0.26, 0.45 and 0.80. Hydrogen mobility under beam impact is observed at both interfaces (air-film, film-substrate) and in the molybdenum substrate. Evolution of the hydrogen profiles has been followed as a function of annealing temperature. No departure of hydrogen is observed below 520K; at temperatures close to the crystallisation, the hydrogen content remains high, in the 20–30 at % range. These results are discussed in correlation with physical properties of the alloys.     

Short-range order, atomic structure, and dynamics of the amorphous alloy Ni80Zr20

The method of molecular dynamics with pair-interaction potentials calculated in terms of pseudopotential theory is used to model the rapid quenching process and to study the atomic structure and lattice dynamics of the alloy Ni₈₀Zr₂₀ in the amorphous state. The total and partial atomic radial distribution functions and the densities of vibrational states are calculated, and the nearest-neighbor interatomic distances and coordination numbers are determined. Fiz. Tverd. Tela (St. Petersburg) 39, 961–963 (June 1997)     

Instability of the photoluminescence of porous silicon

Results of studies of the photoluminescence of porous silicon with different prehistories have revealed the mechanism and nature of the instability of the luminescence properties of freshly prepared samples. It was established that the initial quenching and subsequent rise of the photoluminescence is attributable to the intermediate formation of silicon monoxide (photoluminescence degradation) and subsequent additional oxidation to form SiO₂ (photoluminescence rise). Ultraviolet laser irradiation accelerates this process by a factor of 200–250 compared with passive storage of the samples in air. Plasma-chemical treatment in an oxygen environment merely results in a subsequent rise in the photoluminescence as a result of the formation of monoxide on the porous silicon surface. A kinetic model is proposed for this process. Zh. Tekh. Fiz. 69, 135–137 (June 1999)     

Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures

Owing to its outstanding electronic properties, black phosphorus (BP) is considered as a promising material for next-generation optoelectronic devices. In this work, devices based on BP/MXene (Zr_n+1C _n T₂, T = O, F, OH, n = 1, 2) van der Waals (vdW) heterostructures are designed via first-principles calculations. Zr_n+1C _n T₂ compositions with appropriate work functions lead to the formation of Ohmic contact with BP in the vertical direction. Low Schottky barriers are found along the lateral direction in BP/Zr₂CF₂, BP/Zr₂CO₂H₂, BP/Zr₃C₂F₂, and BP/Zr₃C₂O₂H₂ bilayers, and BP/Zr₃C₂O₂ even exhibits Ohmic contact behavior. BP/Zr₂CO₂ is a semiconducting heterostructure with type-II band alignment, which facilitates the separation of electron-hole pairs. The band structure of BP/Zr₂CO₂ can be effectively tuned via a perpendicular electric field, and BP is predicted to undergo a transition from donor to acceptor at a 0.4 V/Å electric field. The versatile electronic properties of the BP/MXene heterostructures examined in this work highlight their promising potential for applications in electronics.     

Ni-Zr非晶合金晶化的透射电子显微镜研究(Ⅰ) ——Ni67Zr33晶化过程中的亚稳相

利用透射电子显微镜对Ni₆₇Zr₃₃非晶合金晶化的研究发现了两个新的亚稳相T₀与T₁0。其中T₁相为体心正交(准四方〕晶体,点阵常数a≌b=0.89nm,c=3.14nm,空间群为Iba2或Ibam。温度升高,T₁相转变为含有大量错排的A心正交Ni₁₀Zr₂相,用1/2(a+b)位移错排模型可以圆满地解释其电子衍射图中仅h+k为奇数的衍射斑沿c^*方向拉长的现象,晶化稳定相为Ni₁₀Zr,与Ni₂₁Zr₈(Ni₅Zr₂)相。 关键词：     

Electronic structure of amorphous Zr based alloys with V,Cr and Mn studied by photoelectron spectroscopy and bandstructure calculations

The electronic structure of the amorphous alloys V₃₆Zr₆₄, Cr₃₀Zr₇₀ and Mn₃₀Zr₇₀ has been studied by photoelectron spectroscopy (UPS, XPS) and bandstructure calculations for the ordered analogs. The valence band photoelectron spectra and the calculated density of states reveal a large contribution to the state density at the Fermi level from the 3d metal. This behavior is characteristic of Zr based alloys with early 3d transition metals and differs from alloys with higher 3d electron numbers in which the 3d band is located at higher energies. The implications of the high density of states at E_F of the amorphous Zr-(V, Cr, Mn) alloys for magnetism and the occurrence of superconductivity is discussed.     

Effects of Gd<Superscript>3+</Superscript> doping on structural and dielectric properties of PZT (Zr:Ti = 52:48) piezoceramics

The purpose of this research is to study the effect of doping Gd into Pb(Zr_0.52Ti_0.48)O₃ ceramics prepared by solid state reaction. X-ray diffraction patterns show that all PGZT samples are of tetragonal structure and the highest doping should be no more than 2 mole % Gd at which the unreacted oxides start to appear. The electron spin resonance (ESR) spectra of PGZT's indicate that Gd³⁺ can enter both A site of the perovskite structure instead of only A site as widely believed. The ESR peaks resonance shift towards low fields as the concentration is higher, which is due to the change in crystal field experienced by Gd³⁺ ions. At x =0.001, 0.005 and 0.01 dopings, two sets of powder ESR signals arising from Gd³⁺ (4f⁷, spin 7/2) ions at A site. The first set shows some fine structure having strong absorption peaks centered at 76.26 mT (g = 8.550). The second is a seven-peak spectrum centered at 206.01 mT (g = 3.165), which belongs to the Gd³⁺ ions at B sites. Furthermore, the overlapped ESR strong absorption peaks from 309.17 mT to 314.49 mT (g = 2.2818-2.1087) belong to Gd³⁺ of unreacted Gd₂O₃. The local environments of Gd³⁺ ions were verified from the calculated ESR spectra using appropriate spin Hamiltonian parameter, i.e. gyromagnetic tensor g, zero-field splitting D and hyperfine tensor A.     

Fatigue-free Pb(Zr0.52Ti0.48)O3 thin films on indium tin oxide coated substrates by a sol-gel process

Fatigue-free Pb(Zr_0.52Ti_0.48)O₃ (PZT) ferroelectric thin films were successfully prepared on indium tin oxide (ITO) coated glass substrates using the sol-gel method combined with a rapid thermal annealing process (RTA). The films post-annealed at a temperature of 700 °C for 2 min by RTA process formed (110)-oriented Pb(Zr_0.52Ti_0.48)O₃ thin films with pure perovskite structure, and had a good morphology as well. The good ferroelectricity of the prepared PZT films was confirmed by P–E hysteresis loop measurements. Fatigue characteristics showed stable behavior. Degradation in polarization was not found while the repeating cycles were up to 10¹¹, and a low leakage current density of 10⁻⁸ A/cm² was also obtained from the highly fatigue-resisted PZT thin films on ITO/glass substrates. Received: 19 October 1998 / Accepted: 29 March 1999 / Published online: 26 May 1999     

密度泛函理论对ZrnPd团簇结构和性质的研究

用B3LYP/LANL2DZ方法对Zr_nPd(n =1—13)团簇的平衡几何结构、能量、频率、电子性质和磁性进行了计算.研究表明,Pd原子位于表面的异构体更为稳定,其中Zr₇Pd,Zr₁₂Pd团簇稳定性高,是幻数团簇,此外,相对于Zr_nCo与Zr_nFe团簇,Zr_nPd团簇参与化学反应的能力较弱,化学稳定性更     

First-principles FP-LAPW calculations and X-ray spectroscopy studies of the electronic structure of Zr3V3O and Zr3V3O0.6 oxides

Electronic properties of Zr₃V₃O oxide, a very promising hydrogen-storage material, were studied both from theoretical and experimental points of view employing the full potential linearized augmented plane wave (FP-LAPW) method as well as X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES). Total and partial densities of states of the constituting atoms of Zr₃V₃O have been derived from the FP-LAPW calculations. These data indicate that, the O 2p-like states are the dominant contributors in the bottom of the valence band, whilst the top of the valence band and the bottom of the conduction band of Zr₃V₃O are dominated by contributions of the V2 3d-like states, with slightly smaller contributions of the V1 3d-like states as well. Significant contributions of the Zr 4d-like states throughout the whole valence-band region and near the bottom of the conduction band are also characteristic of the electronic structure of Zr₃V₃O. The XPS valence-band spectra and the XES Zr Lβ_2,15, V L_α and O K_α bands have been derived and compared on a common energy scale for Zr₃V₃O and Zr₃V₃O_0.6 oxides. This comparison of the experimental spectra was found to be in excellent agreement with the results of the FP-LAPW calculations. In addition, the XPS Zr 3d, V 2p and O 1s core-level binding energies have been measured for Zr₃V₃O and Zr₃V₃O_0.6 oxides.     

Thermodynamical properties of Zr-based bulk metallic glasses

The temperature dependence of Gibb's free energy difference (ΔG), entropy difference (ΔS) and enthalpy difference (ΔH) between the undercooled melt and the corresponding equilibrium solid phases of bulk metallic glass (BMG) forming melts has been proved to be very useful in the study of their thermodynamical behavior. The present study is made by calculating ΔG, ΔS and ΔH in the entire temperature range T_m (melting temperature) to T_g (glass transition temperature) for three Zr-based samples of BMGs: Zr₅₇Cu_15.4Ni_12.6Al₁₀Nb₅, Zr_41.2Ti_13.8Ni₁₀Cu_12.5Be_22.5 and Zr_58.5Cu_15.6Ni_12.8Al_10.3Nb_2.8. The study is made on the basis of Taylor's series expansion and a comparative study is also performed between the present result and the result obtained in the framework of expansions proposed by earlier workers, and also with the experimental results. An attempt has also been made to study the glass forming ability for BMGs.     

第一性原理计算ZrnFe(n=2—13)团簇的基态结构及其磁性

从第一性原理出发，利用密度泛函理论中的广义梯度近似对Zr_nFe(n=2—13)团簇进行了结构优化、能量和频率计算.在充分考虑自旋多重度的前提下，对每一具体尺寸的团簇，得到了多个平衡构型，并根据能量高低确定了团簇的基态结构.综合团簇的结合能、二阶能量差分以及团簇的最高占据轨道和最低未占据轨道间的能隙可知Zr₅Fe，Zr₇Fe和Zr₁₂Fe团簇的稳定性相对较高，Zr₁₂Fe团簇的结构是具有I_h对称性的正二十面体，而且Zr₁₂Fe的稳定性在所有团簇中是最高的.另外，不仅Zr₅Fe，Zr₇Fe和Zr₁₂Fe团簇的稳定性相对较高，而且它们均为磁性团簇(而Zr_n团簇的磁矩在n≥5时已经发生了淬灭)，由此可知通过选择合适的掺杂元素可能得到高稳定的磁性团簇.从Mulliken布居分析结果可知，除了在Zr₁₂Fe团簇中Fe原子失去少量电荷外，其他团簇中Fe原子均从Zr原子那里得到了一定量电荷，即Fe原子在Zr_nFe(n=2—13，n≠12)团簇中是电子受体.