Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems

The finite field approach has been implemented in the periodic ab initio CRYSTAL program and been used for calculating the dielectric constants of crystalline LiF and MgO (FCC structure) and BeO (wurtzite structure). To maintain the periodicity along the applied field direction, a "sawtooth" potential is used in conjunction with a supercell scheme. Supercells four to five times longer than the primitive cell in the direction of the applied field provide well-converged results. The influence of the computational parameters is discussed. An alternative scheme has also been implemented, for inner check, that consists of applying a static electric field to a slab of increasing thickness in the direction orthogonal to the surface; the dielectric response at the center of the slab is shown to converge rapidly to the bulk value evaluated with the sawtooth field. The method is accurate and permits the determination of nonlinear corrections to the dielectric constant. When used in conjunction with the local density approximation (LDA) scheme, it provides for the dielectric constant of the three above-mentioned compounds values close to those recently obtained with a time-dependent density functional theory approach.     

An overview of laboratory performance studies conducted by the IAEA for marine pollution studies of metals and organic contaminants

Aspects of the International Atomic Energy Agency (IAEA) Analytical Quality Control Services (AQCS) for marine environmental studies are discussed, focusing on recent laboratory performance studies (LPS) and the production of reference materials for trace metals and organic compounds in various marine matrices. The IAEA has organized seventeen global interlaboratory studies for a range of organic contaminants. Of note has been the inclusion of numerous polychlorinated biphenyl congeners (PCBs) and some sterols of anthropogenic origin. Concurrently, there have been eleven worldwide intercomparison exercises for trace metals in the marine environment, most of which included methylmercury. Although such interlaboratory studies can help improve performance in individual laboratories and regional laboratory networks, the results reveal that problems remain in the determination of some metals and many organic contaminants.     

稀土离子氮化层的组织结构观察和分析

将纯稀土金属镧、铈、钕分别放入氮化炉中，对722M24钢进行离子氮化处理，用金相显微镜、扫描电子显微镜以及透射电镜观察和分析比较了稀土离子氮化和普通离子氮化氮化层的组织结构，发现在相同条件下，不同稀土元素对氮化影响是有区别的，其中铈、钕对离子氮化有一定的促进作用，可以抑制硬脆的Fe2-3N相形成，改善扩散层的脉状组织，但纯镧金属阻碍氮的扩散，抑制铁氮化物生成，降低扩散层深度，不利于加速氮化进程。     

计算单向复合材料弹性模量的新公式

根据复合材料单层的实际构造，提出了串并联组合模型，采用微观力学与宏观力学相结合的方法，推导出一组计算单向复合材料弹性模量的新公式。其优点是：Ｅ１和ｖ（１２）、Ｅ２和Ｇ（１２）的计算式形式对称，结构简单，计算容易，物理意义明确。我们把由世界上许多著名学者提出的多组预测公式和本文导出式计算所得的结果与国内外已发表的硼／环氧、碳／环氧、玻璃／环氧复合材料的实验数据相比较，结果表明：导出式比其他公式精确、更有价值，可供二程设计使用。     

混合稀土对共晶Al-2%Fe合金组织形态的影响

研究了富La混合稀土对共晶Al-2?合金组织形态的影响. 当混合稀土加入量较少时, 合金中的α-Al相为明显的胞状枝晶;随着混合稀土加入量的增加, α-Al枝晶优先形核生长得到抑制, 共晶Al3Fe相得到细化;当稀土加入量增至0.6% (质量分数)共晶Al3Fe相尺寸逐渐增大. 并对混合稀土对共晶Al-2?合金组织形态的影响机制进行了探讨.     

Structural Dependence of Magnetic and Transport Properties in Doped Manganite Perovskites

1 INTRODUCTION In recent years, ABO3-type perovskite-like manganites, RE1xDxMnO3 (RE = rare earth ions, D = Ca2+, Sr2+, Ba2+ etc.), have inspired remarkable attention due to the colossal magnetoresistance (CMR) effects for fundamental and practical consideration [1, 2]. Since A- and B-site substitution can give rise to a large number of derivant compounds, fruitful structural, magnetic and transport properties would be expected in this family. As we have known, the ideal ABO3-typ…     

Synthesis and electrochemical properties of Zn3V3O8 as novel anode material

Zn₃V₃O₈ two-dimensional micro sheets are successfully synthesized by combination of solvothermal method and heat treatment. The Zn₃V₃O₈ has better electrochemical performances after calcinations.     

Determination of partition behavior of organic surrogates between paperboard packaging materials and air

The suitability of recycled paperboard packaging materials for direct food contact applications is a major area of investigation. Chemical contaminants (surrogates) partitioning between recycled paper packaging and foods may affect the safety and health of the consumer. The partition behavior of all possible organic compounds between cardboards and individual foodstuffs is difficult and too time consuming for being fully investigated. Therefore it may be more efficient to determine these partition coefficients indirectly through experimental determination of the partitioning behavior between cardboard samples and air. In this work, the behavior of organic pollutants present in a set of two paper and board samples intended to be in contact with foods was studied. Adsorption isotherms have been plotted and partition coefficients between paper and air have been calculated as a basis for the estimation of their migration potential into food. Values of partition coefficients (Kpaper/air) from 47 to 1207 were obtained at different temperatures. For the less volatile surrogates such as dibutyl phthalate and methyl stearate higher Kpaper/air values were obtained. The adsorption curves showed that the more volatile substances are partitioning mainly in air phase and increasing the temperature from 70 to 100 degrees C their concentrations in air (Cair) have almost doubled. The analysis of surrogates was performed with a method based on solvent extraction and gas chromatographic-flame ionization detection (GC-FID) quantification.     

Functionalization of chitosan with 3-nitro-4-amino benzoic acid moiety and its application to the collection/concentration of molybdenum in environmental water samples

A chitosan resin functionalized with 3-nitro-4-amino benzoic acid moiety (CCTS-NABA resin) was newly synthesized for the collection/concentration of trace molybdenum by using cross-linked chitosan (CCTS) as base material. The carboxyl group of the moiety was chemically attached to amino group of cross-linked chitosan through amide bond formation. The adsorption behavior of molybdenum as well as other 60 elements on the resin was examined by passing the sample solutions through a mini-column packed with the resin. After the elution of the elements collected on the resin with 1 M HNO₃, the eluates were analyzed by inductively coupled plasma-mass spectrometry (ICP-MS) and atomic emission spectrometry (ICP-AES).

The CCTS-NABA resin can adsorb several metal ions, such as vanadium, gallium, arsenic, selenium, silver, bismuth, thorium, tungsten, tin, tellurium, copper, and molybdenum at appropriate pHs. Among these metal ions, only molybdenum could be adsorbed almost completely on the resin at acidic regions. An excellent selectivity toward molybdenum could be obtained at pH 3–4. The adsorption capacity of CCTS-NABA resin for Mo(VI) was 380 mg g⁻¹ resin. Through the column pretreatment, alkali and alkaline earth metals in river water and seawater samples were successfully removed.

The CCTS-NABA resin was applied to the adsorption/collection of molybdenum in river water and seawater samples. The concentrations of molybdenum in river water samples were found in the range of 0.84 and 0.95 ppb (ng g⁻¹), whereas molybdenum in seawater was about 9 ppb. The validation of the proposed method was carried out by determining molybdenum in the certified reference materials of SLRS-4, CASS-4, and NASS-5 after passing through the CCTS-NABA resin; the results showed good agreement with the certified values.     

Sm2O3掺杂CeO2纳米粉体的烧结动力学

对Sm2O3掺杂CeO2纳米粉体的烧结性能进行了研究, 得出等速烧结过程中试样的线收缩率、密度、气孔率随烧结温度的变化规律, 它们随烧结温度的变化均呈"S"型曲线关系, 利用非线性回归了等速烧结过程动力学方程. 结果表明, Sm2O3掺杂CeO2纳米粉体的烧结过程分为3个阶段, 当烧结温度低于1000 ℃时, 线收缩率与密度变化较小, 处于烧结的初期; 在1000～1400 ℃时, 随着烧结温度的升高, 线收缩率与体积密度急剧增大, 材料开始烧结并致密化; 当烧结温度高于1400 ℃时, 线收缩率与体积密度趋于一恒定值, 材料已经致密化. 由归一化速率方程可知, 在T=1225 ℃时, 材料的烧结致密化速率最大.