Macroinhomogeneity of the properties of semiconductor crystals due to the specifics of the melt’s behavior under microgravity conditions

The effect of convective flows caused by the changing direction of the residual gravitational vector relative to the solidification front on the radial inhomogeneity (macrosegregation) of the dopant distribution in semiconductor crystals is studied within the context of mathematical and physical simulation for terrestrial and space conditions. Theoretical calculations and experimental research are carried out by the example of the growth of Ge crystals and their heavy doping with Ga (10¹⁹ сm^–3). The velocities of convective flows near the solidification front which lead to radial macroinhomogeneity in the grown crystals are theoretically calculated. The requirements to obtain homogeneous semiconductor crystals under real microgravity conditions are formulated.     

Effect of Nb-doping on phase transitions and selected properties of (Ba0.90Pb0.10)TiO3 ceramics

Dielectric, pyroelectric characteristics as well as the changes of electric conductivity were investigated for Nb₂O₅-doped (Ba_0.90Pb_0.10)TiO₃ ceramics. The influence of this dopant on the ceramic microstructure and the lattice parameters were also studied. The analysis of the results of electric conductivity and Seebeck coefficient has led to the conclusion that Nb⁵⁺ ions reducing the conductivity by about two orders play the role of donors. The correlation between investigated electric characteristics and the dopant concentration was confirmed. Due to these findings some progress in understanding the influence of Nb-dopant was achieved.     

DFT investigation of the geometrical and electronic structures of (X = B, N and Si) clusters

Geometrical and electronic structures of C₃₅X fullerenes with , N and Si as substitutional dopants have been studied. Three non-equivalent sites in the D_6h structure of C₃₆ have been considered for the substitution. We have found that the dopant has a strong tendency to substitute at sites where the carbon atom contributes significantly to the frontier orbitals of C₃₆ and has the weakest interaction with its nearest-neighbor atoms. The relative stability of C₃₅Si and C₃₅B (C₃₅N) has been investigated and high chemical reactivity of C₃₅Si has been predicted. Received 8 July 1999 and Received in final form 4 October 1999     

钴掺杂二氧化锡纳米粉的光致发光和磁学性质

研究了钴掺杂对二氧化锡纳米粉的光致发光性质和磁学性质的影响,发现钴掺杂对发光带的位置影响很小,但紫外发光带与蓝色发光带的强度之比随掺杂含量的增加而下降.当钴掺杂含量达到0.02时,样品中的铁磁性被完全破坏.讨论了样品中的磁相互作用的机理,认为掺杂离子的不均匀分布、自旋极化子与掺杂离子之间的耦合都可能导致反铁磁性的相互作用,这种反铁磁性的作用破坏了铁磁性. 关键词： 钴掺杂二氧化锡 光致发光 磁学性质     

Role of an acceptor impurity in the proton transfer in proton-conducting oxides

The influence of interaction of protons with defects (acceptor impurities, oxygen vacancies) and with each other on the proton transfer in acceptor-doped proton-conducting oxides A ^II B _1?x ^IV R _x ^III O_{3 ? δ} with the perovskite structure and in oxides A _2?x ^III R _x ^II O_{3 ? δ} with the structure of a distorted fluorite (bixbyite) has been investigated theoretically. The tracer diffusion coefficient D* and proton mobility have been calculated by the Monte Carlo method and analytically. It has been shown that the interaction of protons with defects substantially affects the magnitude and behavior of the transfer coefficients. The interaction with acceptor impurities plays the most important role. The proton mobility significantly decreases even at a low dopant concentration (x ～ 1–3 at %). The dependence of the proton conductivity σ on the impurity concentration can exhibit maxima. For oxides with the bixbyite structure including nonequivalent cation sites, the distribution of the dopant over these sites has a strong influence on the dependence σ(x). The obtained results have been used to interpret the experimental data on the proton conductivity for a number of oxides.     

Polyvinyl pyrrolidone/Mg(ClO4)2 solid polymer electrolyte: structural and electrical studies

Polymer electrolytes comprising polyvinyl pyrrolidone (PVP) as host polymer and Mg(ClO₄)₂ as dopant salt have been prepared by solution casting technique using double-distilled water as solvent. The changes in the structural properties on the incorporation of dopant were investigated by XRD and FTIR analysis. The ionic conductivity and dielectric behavior were explored using AC impedance spectroscopy. The ionic conductivity increases with increasing dopant concentration. The conductivity enhancement with the increasing salt concentration is correlated with the increase in amorphous nature of the electrolytes. The frequency dependence of electrical conductivity obeys the universal Jonscher power law. The electrical modulus representation shows a loss feature in the imaginary component. The distribution of relaxation times was indicated by a deformed arc form of the Argand plot. The relative dielectric constant (ε _r ) decreases with increase in frequency in the low frequency region whereas a frequency-independent behavior is observed in the high frequency region. The total ionic transference number studies have confirmed that the mobile charge carriers are ions. Results obtained by cyclic voltammetry on SS/60 mol% PVP/40 mol% Mg(ClO₄)₂ SPE/SS symmetrical cell show evidence for reversibility.

     

熔体初始温度对液态金属Na凝固过程中微观结构影响的模拟研究

采用分子动力学方法对熔体初始温度热历史条件对液态金属Na凝固过程中微观结构的影响，进行了模拟研究，并采用双体分布函数g(r)曲线、键型指数法和原子团类型指数法对凝固过程中的微观结构进行了分析.结果表明：液态金属Na在不同熔体初始温度条件下以1×10¹¹K/s冷速凝固时，均形成晶化结构，其中1661和1441键型或体心立方基本原子团(14 6 0 8)在凝固过程中对微观结构的转变起决定性作用.同时发现：熔体初始温度对凝固微结构有显著影响，而对液态和过冷态的微观结构影响并不明显，只有在晶化起始温度T_c附近才充分地展现出来.不同熔体初始温度对凝固结构的晶化程度有不同的影响，虽其影响程度是随着熔体初始温度的下降呈非线性变化关系的，但仍表明是可以通过改变熔体初始温度来加以控制的.原子团类型指数法(比键型指数法)更进一步表征了晶化体系中原子团的结构特征，将有利于对液态金属凝固过程中微观结构的转变机理进行更为深入的研究.     

In Situ Charge Characterization of TiO<Subscript>2</Subscript> and Cu–TiO<Subscript>2</Subscript> Nanoparticles in a Flame Aerosol Reactor

Charge distribution characteristics were investigated for nanoparticles synthesized in a diffusion flame aerosol reactor. The nanoparticles considered were pristine TiO₂ and Cu–TiO₂, with Cu dopant concentrations ranging from 1 to 5 wt% with particle size from 25 to 60 nm. In situ measurements were conducted by integrating a tandem differential mobility analyzer (TDMA) experimental setup with the flame aerosol reactor. A charging model was used to identify the important parameters that govern the two charging mechanisms (diffusion and thermo-ionization) in the flame and their relative importance at different operating parameters. The results indicate that TiO₂ and Cu–TiO₂ nanoparticles carry single as well as double unit charges. The charged fraction depends on particle size as well as on dopant concentration. The charged fraction increased with increasing particle size and decreased with copper dopant concentration. Measured charged fractions were similar for both the polarities at different mobility diameters. Based on the flame operating parameters, the calculations indicate that diffusion charging is dominant in the flame, which is consistent with the experimental results.     

Influence of local nonequilibrium on the rapid solidification of binary alloys

A local-nonequilibrium model of the diffusion of a solute during the rapid solidification of a binary alloy is considered. The model has two characteristic parameters: the diffusion velocity through the interface V _Di and the diffusion velocity in the bulk of the liquid phase V _D. The influence of local nonequilibrium on the separation of an impurity, the stability of the interface, and the dependence of the temperature of the interface on the velocity of the solidification front is investigated. A comparison with experiment is made. Zh. Tekh. Fiz. 68, 45–52 (March 1998)     

Effects of doping on the surface energies of nanocrystals and evidence from studies at high pressure

Zn_1−XMn_XS (X=0.85% and 1.26%) nanoparticles have been synthesized using a specially designed equipment and we have studied the influence of doping Mn²⁺ on the surface energy of ZnS. The high pressure behaviors of ZnS nanocrystals with different dopant contents have been investigated using angle-dispersive synchrotron X-ray powder diffraction up to 45.1 GPa. Theoretical calculations show that doping with Mn²⁺ increases the surface energy of the nanocrystals. The theoretical result has been further corroborated by our experimental observation of an increase in the phase transition pressure of Mn²⁺ doped ZnS nanocrystals in diamond-anvil-cell studies.     

Influence of the form of structure factor on the mobility of nondegenerate two-dimensional electrons

The temperature dependences of the mobility of nondegenerate two-dimensional electrons in scattering by a correlated distribution of impurity ions in Al _x Ga_{1 ? x} As/GaAs heterostructures have been investigated. The cases where the influence of the first maximum of the structure factor on the scattering of electrons begins to dominate with increasing temperature have been considered. It has been found that the mobility of two-dimensional electrons decreases with increasing correlations in the spatial distribution of impurity ions. The influence exerted by the correlations and the width of the spacer layer on this effect has been analyzed.     

Corrosion and passivation behavior of Mg-Zn-Y-Al alloys prepared by cooling rate-controlled solidification

Highly corrosion-resistant nanocrystalline Mg-Zn-Y-Al multi-phase alloys have been prepared by consolidation of rapidly solidified (RS) ribbons. The relation between corrosion behavior and microstructure evolution of Mg-Zn-Y-Al alloys with a long period stacking ordered phase has been investigated. In order to clarify the influence of rapid solidification on the occurrence of localized corrosion such as filiform corrosion, several Mg_96.75Zn_0.75Y₂Al_0.5 (at.%) alloys with different cooling rates are fabricated by the gravity casting, copper mould injection casting and melt-spinning techniques and their corrosion behavior and microstructures are examined by the salt water immersion test, electrochemical measurements, GDOES, XRD, SEM and TEM. To clarify the effect of aluminium addition on the improvement in corrosion resistance of the alloys, several Mg_97.25−xZn_0.75Y₂Al_x alloys with different aluminium contents are fabricated by consolidating RS ribbons and the formation of corroded films on the Mg-Zn-Y-Al alloys have been investigated. Rapid solidification brings about the grain refinement and an increase in the solid solubility of zinc, yttrium and aluminium into the magnesium matrix, enhancing microstructural and electrochemical homogeneity, which in turn enhanced corrosion resistance. The addition of aluminium to magnesium can modify the structure and chemical composition of surface films and improves the resistance to local breakdown of the films.     

Computer modelling of ion migration in zirconia

Defect structure and migration pathways of cations in cubic zirconia (ZrO₂) have been calculated using two computer modelling techniques. The first is based on the Mott–Littleton method, which considers defects to be embedded in an otherwise perfect crystal, and the second is the supercell approach, which allows finite defect concentrations to be modelled. Using the first approach, migration pathways for both intrinsic and dopant cations have been calculated. Activation energies ranging from 3.1 to 5.8?eV have been calculated assuming a vacancy mechanism. For highly charged dopants a curved pathway was found to be favoured over a straight pathway. The effect of stabilizer concentration on the properties of the system investigated has been analysed using the supercell method; 3 × 3 × 3 and 4 × 4 × 4 supercells containing 3–40?mol% calcia (CaO) or yttria (Y₂O₃) have been constructed assuming a random distribution of both dopant cations and oxygen vacancies. After relaxation the oxygen vacancies were found to be located adjacent to the zirconium cations in the CaO-doped system, while remaining randomly ordered in the Y₂O₃-doped system. Also cation vacancies were created, and after relaxation they were surrounded in all systems (CaO-stabilized ZrO₂ and Y₂O₃-stabilized ZrO₂) on average by 2.7 oxygen vacancies.     

Local melting/solidification during peritectic solidification in a steep temperature gradient: analysis of a directionally solidified Al–25at%Ni

Melting of primary Al₃Ni₂ phase and solidification of Al₃Ni peritectic phase during directional solidification of an Al–25at%Ni peritectic alloy have been investigated. In a steep temperature gradient of up to 50 K/mm and at a pulling rate of 20 μm/s, an incomplete coverage of peritectic Al₃Ni phase on the surface of the primary Al₃Ni₂ phase has been observed. Below the peritectic temperature in the presence of the incomplete coverage, melting of primary Al₃Ni₂ on the one side and solidification to the Al₃Ni peritectic phase on the other side proceed swiftly via diffusion through the interphase liquid layer. Theoretical calculations based on an incomplete-coverage-related melting/solidification model are in close agreement with the experimental measurements.     

Effect of Sb doping on phase transition and relaxor behaviour of (Pb0.75Ba0.25)(Zr0.70Ti0.30)O3 ceramics

The effect of antimony dopant on phase transition, dielectric response and relaxor behaviour of (Pb_0.75Ba_0.25)(Zr_0.70Ti_0.30)O₃ ceramics was studied. Ceramic samples, with various Sb concentration from the range 1 to 4 at.%, were prepared by a conventional mixed oxide method. The crystal structure of the investigated ceramics was determined by an X-ray diffraction at room temperature that allowed to determine the unit cell parameters. Dielectric relaxation typical for ferroelectric relaxors was observed in the vicinity of diffuse ferroelectric–paraelectric phase transition. All parameters describing the relaxor behaviour determined from the Vogel–Fulcher relationship depend on the concentration of Sb dopant. The strong influence of antimony on grain structure and on remanent polarisation was confirmed as well.     

+3价离子掺杂钨酸铅晶体发光性能和微观缺陷的研究

通过透射光谱、x射线激发发射光谱（XSL）的测试，研究了Bridgman法生长的几种不同+3价离子掺杂钨酸铅晶体的发光性能，并利用正电子湮没寿命谱（PAT）和x光电子能谱（XPS）的实验手段，对不同钨酸铅晶体的微观缺陷进行研究.实验表明，不同的+3价离子掺杂，对钨酸铅晶体发光性能的改善不同，并使得晶体中正电子俘获中心和低价氧的浓度发生不同变化.其中掺镧晶体的正电子俘获中心和低价氧浓度均上升，而掺钇和掺铋晶体的正电子俘获中心和低价氧浓度均下降，掺锑晶体则出现了正电子俘获中心浓度上升、低价氧浓度下降的情况.提 关键词： 钨酸铅晶体 +3价离子掺杂 正电子湮没寿命谱 x光电子能谱     

Effect of different dopant elements (Al,Mg and Ni) on microstructural,optical and electrochemical properties of ZnO thin films deposited by spray pyrolysis (SP)

In the present work we studied the influence of the dopant elements and concentration on the microstructural and electrochemical properties of ZnO thin films deposited by spray pyrolysis. Transparent conductive thin films of zinc oxide (ZnO) were prepared by the spray pyrolysis process using an aqueous solution of zinc acetate dehydrate [Zn(CH₃COO)₂·2H₂O] on soda glass substrate heated at 400 ± 5 °C. AlCl₃, MgCl₂ and NiCl₂ were used as dopant. The effect of doping percentage (2–4%) has been investigated. Afterwards the samples were thermally annealed in an ambient air during one hour at 500 °C. X-ray diffraction showed that films have a wurtzite structure with a preferential orientation along the (0 0 2) direction for doped ZnO. The lattice parameters a and c are estimated to be 3.24 and 5.20 ?, respectively. Transmission allowed to estimate the band gaps of ZnO layers. The electrochemical studies revealed that the corrosion resistance of the films depended on the concentration of dopants.     

Structure of Electromagnetic Fields in Crossed Gaussian Beams

Expressions for the fields of crossed Gaussian beams with foci shifted relative to the point of intersection of their axes are derived. It is shown that the linear corrections in parameter ε=1/kρ₀ must be taken into account in the crossed-beam intensity distribution (in contrast to the case of a single beam). The interference of crossed Gaussian beams has been investigated based on the intensity calculations taking into account linear corrections to the Poynting vector. The residual electron energy in crossed pulses is multiply increased in comparison with the case of acceleration in a single Gaussian pulse.     

Effect of doping on the crystal structure and dielectric properties of the Aurivillius phase CaBi<Subscript>4</Subscript>Ti<Subscript>4</Subscript>O<Subscript>15</Subscript>

The effect of doping on the crystal structure and dielectric properties of layered perovskite-type bismuth oxide CaBi₄Ti₄O₁₅ (Aurivillius phase) has been investigated. Partial substitution both in A (Bi by Na, Pb) and B (Ti by Cr, V, Re) sites leads to changes in the crystal structure parameters and dielectric constants, depending on the dopant type and content.     

Advances in synthesis and characterization of LiMgBO3:Dy

The low Z polycrystalline LiMgBO₃:Dy³⁺ material has been successfully synthesized by novel solution combustion synthesis and studied for its luminescence characteristics. LiMgBO₃:Dy³⁺ material has shown promising TL sensitivity with a broad dosimetric glow peak at 154 °C. Near the tissue equivalent TL phosphor with Dy dopant has half of the TL sensitivity as compared to commercial TLD-100. The kinetic parameters i.e. trap depth or activation energy and frequency factor from the glow curve derived by using peak shape method. The main dosimetric characteristics such as dose response and fading effect are investigated. The state of dopant confirmed using photoluminescence spectra.