Mg掺杂调制铜铁矿结构CuAlO2多晶的微结构和电热传导

采用固相反应法制备铜铁矿结构的CuAl_1-xMg_xO₂ (x=0、0.005、0.01、0.02、0.03、0.04)多晶,研究了Mg掺杂对CuAlO₂多晶结构和性能的影响。Mg掺杂量x从0增加到0.02,样品均为菱方R3m单相,密度依次提高;所有样品呈半导体的热激活电输运行为,x=0.02样品在室温下的电阻率是未掺杂样品的1/19,热激活能显著下降(x=0时,ρ_{300 K}~5.54 Ω·m,E_a~0.328 eV;x=0.02时,ρ_{300 K}~0.29 Ω·m,E_a~0.218 eV),载流子浓度增加1个量级,主要因为Mg²⁺取代Al³⁺,引入新的受主能级。x>0.02时,MgAl₂O₄尖晶石杂相出现,使其电导率和热导率降低。CuAl_1-xMg_xO₂多晶的晶格热导率在总热导率中占绝对优势,且随温度升高(300~500 K)而下降,晶格热导Callaway模型模拟表明,所有样品的热阻主要源于点缺陷-声子散射。与x=0相比,x=0.02样品的室温热导率增大1倍(κ~13.065 0 W/(m·K)),声速增大,点缺陷-声子散射减弱,分析认为掺Mg形成强的Mg—O键,提高了晶体的弹性模量和声子频率,减弱了本征点缺陷、Mg掺杂引起的质量波动和应变场波动对声子的散射,同时Mg掺杂样品的密度提高也有利于增加热导率。     

Homogenization for heat transfer in polycrystals with interfacial resistances

Heat conduction is investigated in periodic (single- or multi-phase) microstructures having disconnected phases and resistances on the interfaces between the phases. After deriving uniform a priori estimates for the microsolutions the macroscopic equations are obtained rigorously by means of two-scale convergence. The required generalization of two scale convergence for surfaces is shown with the help of a Weyl decomposition in the context of Sobolev spaces with respect to measures.     

Constitutive relation of an orthorhombic polycrystal with the shape coefficients

An orthorhombic polycrystal is an orthorhombic aggregate of tiny crystallites. In this paper, we study the effect of the crystalline mean shape on the constitutive relation of the orthorhombic polycrystal. The crystalline mean shape and the crystalline orientation arrangement are described by the crystalline shape function (CSF) and the orientation distribution function (ODF), respectively. The CSF and the ODF are expanded as an infinite series in terms of the Wigner D–functions. The expanded coefficients of the CSF and the ODF are called the shape coefficients s ^l _m0 and the texture coefficients c ^l _mn , respectively. Assuming that C ^eff in the constitutive relation depends on the shape coefficients s ^l _m0 and the texture coefficients c ^l _mn , by the principle of material frame-indifference we derive an analytical expression for C ^eff up to terms linear in s ^l _m0 and c ^l _mn , and the expression would be applicable to the polycrystal whose texture is weak and whose crystalline mean shape has weak anisotropy. C ^eff contains six unspecified material constants (λ, μ, c, s ₁, s ₂, s ₃), five shape coefficients (s ² ₀₀ , s ² ₂₀,s ⁴ ₀₀ , s ⁴ ₂₀ , s ⁴ ₄₀ ), and three texture coefficients (c ⁴ ₀₀ , c ⁴ ₂₀ , c ⁴ ₄₀ ). The results based on the perturbation approach are used to determine the five material constants approximately. We also find that the shape coefficients s ² _m0 and s ⁴ _m0 are all zero if the crystalline mean shape is a cuboid. Some examples are given to compare our computational results. The project supported by the National Natural Science Foundation of China (10562004), and the Oversea Returning Grant of China. The English text was polished by Keren Wang.     

The magnetic and dielectric properties of multiferroic Sr- substituted Zn2-Y hexagonal ferrites

The magnetic and dielectric properties of Sr-substituted Zn2-Y hexagonal ferrites （Ba2-x SrxZn2Fe12O22, 1.0 〈 x ≤ 1.5） are studied in this paper. Sr substitution will lead to the variation of cation occupation, which influences both the magnetic and electric properties. As Sr content x rises from 1.0 to 1.5, magnetic hysteresis loop gets wider gradually and the permeability drops rapidly due to the transformation from ferrimagnetic to antiferromagnetic phase. Moreover, permittivity rises with increasing Sr content. Under a certain external magnetic field, the phase transition of helical spin structure of Ba0.5Srl.5Zn2Fe12O22 at about 295 K seems to open a possibility for the room-temperature ferroelectricity induced by magnetic field. But its low resistivity prevents the observation of ferroelectric and magnetoelectric properties at room-temperature.     

Synthesis and characterization of PbI2 polycrystals

Single‐phase PbI₂ polycrystalline material for single crystal growth was synthesized by two‐temperature vapor‐transporting method (TVM), directly from highly pure lead and iodine with excess lead without according to the PbI₂ stoichiometry. It is found that there is an immiscible phenomenon of two melts in the synthesis experiment, and the melts solidified until cooled down to room temperature. X‐ray diffraction (XRD) analysis and Energy dispersive X‐ray (EDX) microanalysis indicate that the solidified materials are single‐phase PbI₂ polycrystal and nearly pure lead. Considering the observed immiscible phenomenon and the data given in paper [1], it is able to confirm that there is a new immiscible region L₂+L₃ in Pb‐I phase diagram, which is very important to PbI₂ polycrystal synthesis and single crystal growth. Using single‐phase PbI₂ polycrystalline material synthesized by our method, PbI₂ single crystal with size of ?15mm×30mm was grown by vertical Bridgman method. © 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim     

AgGa1-xInxSe2单晶的生长研究

采用高纯(99.9999;)Ag、Ga、In和Se单质为原料,按化学计量比富Se0.3～0.5;配料,通过机械振荡和温度振荡相结合的方法合成出单相高致密AgGa1-xInxSe2多晶材料.以此为原料采用布里奇曼法生长出外观完整的尺寸为φ15mm×25mm的AgGa1-xInxSe2单晶锭(x=0.2).沿自然显露面对晶体进行了解理和X射线衍射分析,发现该面是(101)面.同时进行了红外透过率测试,其红外透过率为41;.     

富铅配料合成PbI2多晶及其熔体分层研究

富Pb配料、采用两温区气相输运法合成了单相的PbI2多晶材料,实验中出现熔体分层的现象.对合成结果的X射线衍射分析(XRD)和能量色散X射线微区分析(EDX)结果表明:富余的Pb沉积于石英安瓿的底部,与合成的单相PbI2多晶材料分离.根据富Pb配料的范围,结合文献的实验数据,可以确定在Pb-I相图中存在一个新的液相分层区域L2+L3,该区域对PbI2多晶合成和晶体生长具有指导作用.以合成的单相PbI2多晶为原料,采用垂直布里奇曼法生长出了尺寸为φ15mm×30mm、外观完整、呈桔红色的PbI2晶体.     

A numerical modelling of 3D polycrystal-to-polycrystal diffusive phase transformations involving crystal plasticity

A FE modelling of the elastoplastic interactions occurring within a 3D polycrystal subjected to diffusive phase transformation is proposed. The parent polycrystal is represented by a Voronoi tessellation, where grains differ in shape, size and crystallographic orientation. Grains of the new phase nucleate at favourable sites of the parent polycrystal then grow isotropically, following specific kinetics. This process can result in various product polycrystal morphologies where grains are distinguished by their morphologies and their crystallographic orientations, and have crystalline properties different from those of the parent grains. Application is performed on the austenite-to-ferrite transformation of a low carbon steel, by analysing different basic cases of transformation history with different constitutive modellings. Microplasticity and its related internal stresses are shown to develop during the phase transformations and to affect significantly the elastoplasticity of the product medium.     

Bounds on the effective conductivity of statistically isotropic multicomponent materials and random cell polycrystals

Upper and lower bounds on the effective conductivity of statistically isotropic multicomponent materials in d dimensions (d=2 or 3) are constructed from the minimum energy principles and appropriate trial fields. The trial fields, involving harmonic potentials and free parameters to be optimized, lead to the bounds containing up to three-point correlation information about the microgeometry of a composite. The bounds are applied to give estimates for the symmetric cell materials, which are optimal over some ranges of parameters, and asymmetric multicoated spheres, which yield the exact effective conductivity in certain cases. The results also agree with many known ones. New bounds for random cell polycrystals are obtained and illustrated on a number of polycrystalline aggregates.     

AN ANALYSIS OF THE EFFECTS OF SYMMETRICAL TILT GRAIN BOUNDARIES ON THE PLASTIC DEFORMATION

A numerical investigation on the simple polycrystals containing threesymmetrical tilt grain boundaries(GBs)is carried out within the framework of crystalplasticity which precisely considers the finite deformation and finite lattice rotation aswell as elastic anisotropy.The calculated results show that the slip geometry and theredistribution of stresses arising from the anisotropy and boundary constraint play animportant role in the plastic deformation in the simple polycrystals.The stress levelalong GB is sensitive to the load level and misorientation,and the stresses along GB aredistributed nonuniformly.The GB may exhibit a softening or strengthening feature,which depends on the misorientation angle.The localized deformation bands usuallydevelop accompanying the GB plastic deformation,the impingement of the localizedband on the GB may result in another localized deformation band.The yield stresseswith different misorientation angles are favorably compared with the experimentalresults.