共查询到20条相似文献,搜索用时 62 毫秒
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本文旨在寻找影响杂质阳离子进入KDP晶体能力的因素,我们使用分析纯的KH2PO4和超纯水(电阻率≥18.2MΩ·cm)为原料,分别加入BaCl2·2H2O,CuCl2·2H2O和MgCl2·6H2O,通过降温方式快速生长出KDP晶体.结果表明,cu2+及Mg2+在晶体中的含量基本保持不变,不随其在生长溶液中量的增大而增大,cu2+在晶体中的含量大于Mg2+在晶体中的含量;不同的是,Ba2+在晶体中的含量随着其在生长溶液中量增大而增大.从实验结果我们推断出离子半径和离子水合热是影响二价杂质阳离子在水溶液晶体生长过程中进入KDP晶体能力的重要因素. 相似文献
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为了明确Al3+在KDP晶体生长过程中对光学性质和力学性质的具体影响,采用第一性原理计算程序包VASP软件计算并分析了Al取代K对KDP晶体的晶体结构、电子能态密度和光学性质,并同理想KDP晶体进行对比研究.结果表明,KDP晶体中Al取代K的缺陷形成能为0.974 eV,并且Al替位K点缺陷引起的晶格畸变非常微弱,缺陷比较容易形成. Al取代K后晶体能带中价带顶附近的态密度发生了变化,并且带隙中存在缺陷能级,取代后KDP晶体的带隙宽度减小为4.37 eV,缺陷增加了KDP晶体对可见到紫外波段的光子吸收,影响KDP晶体光学质量及其激光损伤性能.计算力学性质发现,Al替位掺杂KDP晶体比理想KDP晶体的杨氏模量增加了,这会减弱晶体抗激光损伤能力. 相似文献
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构建了高压条件下KDP晶体的原子结构模型和掺杂有Li+、Na+、Rb+、Cs+、Be2、Mg2+、Ca2+、Cr3+、Co2+、Cu2+、Al3+、La3+等12种阳离子的KDP晶体超级原胞结构模型,采用第一性原理计算了高压下的KDP晶体的能带结构和态密度,研究了替位式掺杂的形成能以及不同掺杂离子对电子结构的影响.结果表明:KDP晶体的带隙宽度随着压强的增加呈线性增长趋势;Co2+、Cu2+、La3+等重金属离子具有较低的掺杂形成能而易于形成替位式掺杂;碱金属离子掺杂后其带隙比二价离子和三价离子替位掺杂情形大得多,且随原子序数增大而增大.文章还依据能带理论构建了材料的电导率和热导率与带隙的关联式,分析讨论了高压和掺杂对KDP晶体热导率和激光损伤的影响. 相似文献
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K. Schmok 《Crystal Research and Technology》1988,23(8):967-972
The article presents an analysis into agglomeration during KCl vacuum crystallization. The theoretical and experimental investigations into the mechanism of agglomeration during mass crystallization result in an extension of the growth phenomena within the known model equations. The basis for this is essentially constituted by the collision model concepts of the theory of floculation in disperse systems. The parameters derived from the microprocess analysis (energy dissipation, content of solids, growth rate of individual grains) lead to model equations which are confirmed by laboratory and test trials. 相似文献
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Crystallography Reports - The relationship of morphological spectra (sets of data on the morphological types of real polyhedral crystals and their probabilities under current physicochemical... 相似文献
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S. S. Batsanov 《Crystallography Reports》2001,46(6):891-897
The evolution of the geometric characteristics introduced by Pauling and their dependence on the specific features of the structure and chemical bonds have been considered. The values of the covalent and van der Waals radii are given as well as their relationships and mutual transitions. 相似文献
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M. Szurgot 《Crystal Research and Technology》1991,26(5):555-562
The formulae for absolute Rdisap and relative R velocities of disappearance and lifetime τ of faces of growing crystals have been derived for stationary growth. It was shown that the quantities are determined by the relative growth velocity RA/RcritA of the vanishing face A with respect to the critical growth velocity RcritA and by the geometry of a crystal expressed by the trigonometric functions of interfacial angles β and γ formed between face A and the adjacent faces. R increases and τ decreases with the increase in RA/RcritA to certain limiting values. The calculations have been verified and illustrated by the experimental results for triclinic potassium bichromate (KBC) crystals. Results enable ones to predict values of velocities of disappearance and lifetimes of undesirable, supplementary faces of any real crystal. 相似文献
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I. Avramov 《Journal of Non》2011,357(22-23):3841-3846
The temperature dependence of viscosity of silicate melts is discussed in the framework of the Avramov–Milchev (AM) equation. The composition is described by means of two parameters: the molar fraction, x, and the “lubricant fraction”, l. The molar fraction is the sum of the molar parts xi of all oxides dissolved in SiO2, the molar fraction of the latter being 1 ? x. It is shown that, with sufficient precision, two of the parameters of the AM equation can be presented as unique functions of the molar fraction. On the other hand, x is not sufficient to determine properly the reference temperature Tr , at which viscosity is ηr = 1013 [dPa.s]. Therefore, additional parameter, “lubricant fraction” l, is introduced. For each of the components, li is a product of molar part xi and a specific dimensionless coefficient 0 ≤ ki ≤ 1 accounting for the specific contribution of this component to the increased mobility of the system. It is demonstrated that, for l > 0, the reference temperature is related to the “lubricant fraction” l through the reference temperature Tr,SiO2 of pure SiO2. 相似文献
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V. A. Nepochatenko 《Crystallography Reports》2004,49(5):828-831
Two types of domain-wall equations are analyzed: the equations derived by the Sapriel method and the equations obtained by interface matching of the thermal-expansion tensor. It is shown that, for W-type domain walls, these methods yield the same equations. For W′-type domain walls, the equations obtained by different methods coincide for proper ferroelastics and differ for improper ferroelastics. 相似文献
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Measurements of thermophysical properties of Si melt and supplementary study of X-ray scattering/diffraction by the authors' group were reviewed. The values obtained differed variously from those of literature. Density was 2–3% larger, surface tension 20–30% smaller, viscosity up to 40% larger, electrical conductivity 8% smaller, spectral emissivity more or less in good agreement with literature values, and thermal diffusivity a few percent larger. An anomalous density jump was found near the melting point. Surface tension and viscosity also showed anomaly. A strange time-dependent change of density was observed over 3 h after melting. X-ray analyses suggested a slight change in local atom ordering, but showed no sign of cluster formation. An addition of 0.1 at% gallium caused the density jump to disappear, while that of boron caused no change. An EXAFS study of the former melt indicated a strong interaction between Ga and Si atoms as if molecules of GaSi3 existed. The implications of the measured properties are a possibility of soft-turbulence in an Si melt in a relatively large crucible, a more complicated manner of intake of oxygen depleted molten Si from the free surface region to underneath the growing crystal, and a relaxation of the melt after melting arising from trapped gas species. 相似文献
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Within the method of discrete modeling of packings, an algorithm of generation of possible crystal structures of heteromolecular compounds containing two or three molecules in the primitive unit cell, one of which has an arbitrary shape and the other (two others) has a shape close to spherical, is proposed. On the basis of this algorithm, a software package for personal computers is developed. This package has been approved for a number of compounds, investigated previously by X-ray diffraction analysis. The results of generation of structures of five compounds—four organic salts (with one or two spherical anions) and one solvate—are represented. 相似文献
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SAXS in situ experiments on the evolution of TMOS solutions during hydrolysis and polycondensation lead to power laws with scaling exponents ≈ 2. It is suggested that this could be the result of the polydispersity of the samples and that only an apparent fractal dimension can be obtained in this way. Kinetic studies tend to indicate that agglomeration in the sol is the result of a diffusion-controlled process. 相似文献