Interface structure and misfit relaxation in YBa2Cu3O7‐δ/PrBa2Cu3O7‐δ heterostructures on SrTiO3(001) substrates

Structural properties of YBa₂Cu₃O_7‐δ/PrBa₂Cu₃O_7‐δ heterointerfaces have been investigated by aberration‐corrected electron microscopy. Experimental evidence shows that c‐axis‐oriented YBa₂Cu₃O_7‐δ/PrBa₂Cu₃O_7‐δ heterostructures with atomically sharp interface epitaxially grow on SrTiO₃(001) substrates. In terms of the contrast analysis, no apparent interdiffusion between YBa₂Cu₃O_7‐δ and PrBa₂Cu₃O_7‐δ occurs at the interface. In addition, stand‐off misfit dislocations and planar faults appear within PrBa₂Cu₃O_7‐δ layer near the interface. Both misfit dislocations and interfacial dislocations resulting from the termination of planar faults contribute to misfit relaxation at the YBa₂Cu₃O_7‐δ/PrBa₂Cu₃O_7‐δ interface. The defect configuration of planar faults and stand‐off misfit dislocations is explored. Copyright © 2013 John Wiley & Sons, Ltd.     

Compression testing of continuous fiber reinforced polymer composites with out-of-plane fiber waviness and circular notches

We investigated the face-stabilized Open-Hole Compression (OHC) test method for evaluating the effects of fiber waviness on the compression strength of continuous carbon fiber reinforced polymer composites. Temporal evaluations of the load-deformation response, acoustic emissions and optical microscopy are used to understand the failure modes and damage progression in the OHC specimen. The failure modes observed are structurally correlated to matrix failure and kink zone formation leading to fiber fracture. The results show how the resin pocket plays a more critical role than the layup in influencing the initiation of damage in the composite specimens.     

炼钢厂连铸机的开浇时间决策优化模型

针对炼钢厂连铸机开浇时是否连浇以及开浇时间确定等问题,从钢厂生产线上待加工的铁水/钢水金属资源平衡的角度,建立了以连铸生产总效益最大为目标函数的连铸机开浇决策的混合整数规划模型,并用基于MATLAB软件的YALMIP优化工具进行模型的求解.针对某钢厂的实际情况进行模型的应用测试,结果表明:模型可以优化决策连铸机各浇次的开浇时间,有助于编制合理的炼钢厂生产调度作业计划,稳定各班次之间的生产条件,降低生产线上的积压金属量,为炼钢厂连铸机的有序开浇提供了技术手段.     

大圆坯连铸结晶器电磁偏心搅拌的数值模拟

建立了描述大圆坯连铸结晶器电磁搅拌过程电磁场的三维数学模型,并采用实测数据对模型的准确性进行了验证.研究了不同搅拌电流强度和频率下,磁感应强度与电磁力的变化规律,并重点分析了偏心搅拌下磁感应强度和电磁力的分布特点.结果表明:磁感应强度和电磁力均随搅拌电流强度的增大而增强;随着搅拌电流频率的增大,磁感应强度逐渐减弱,而电磁力先增强后减弱,并在2.5 Hz时达到最大值;偏心搅拌时,电磁力在铸坯横截面上仍呈周向分布,但电磁力和磁感应强度的大小都出现了不对称分布,在靠外弧的一侧更大.     

薄板坯连铸连轧工艺下Hi-B钢的组织及织构

采用金相显微镜和扫描电镜研究实验室模拟薄板坯连铸连轧( TSCR)工艺试制的高磁感取向硅钢( Hi- B钢)组织、织构的演变特征. 研究发现实验室模拟薄板坯连铸连轧工艺试制的Hi-B钢热轧板显微组织及织构在厚度方向上存在不均匀性. 常化板表面脱碳层铁素体晶粒明显粗化,常化板织构基本继承了热轧板相应的织构类型,仅织构强度不同. 一次大压下率冷轧后,晶粒及其晶界沿轧向被拉长形成鲜明的纤维组织,织构主要为α纤维织构和γ纤维织构,脱碳退火后试样发生回复和再结晶现象并形成初次晶粒组织,脱碳退火后织构分布较为集中. 温度升高至1000℃时二次再结晶开始,1010℃时钢中晶粒发生异常长大,高斯织构强度达到61. 779. 成品磁感为1. 915 T,铁损为1. 067 W·kg-1 .     

A Defective Nanotube Molecule of C552H496N24 with Pyridinic and Pyrrolic Nitrogen Atoms

A 3-nm molecule comprising a cylindrical core and cross-shaped rims was designed and synthesized by developing a modular synthetic route. By using a cyclic precursor from previous studies as a starting material, multiple carbazole units were installed at the rims of the defective cylinder. The defective cylinder was synthetically doped with two types of nitrogen atoms, that is, pyridinic and pyrrolic nitrogen atoms, which resulted in solvatochromic shifts in fluorescence by charge-transfer interactions. The structure of the large, C₅₅₂H₄₉₆N₂₄ molecule was fully disclosed by crystallographic analyses, and the unique helical arrangement of nitrogen-doped cylinders in the crystal was revealed.     

Computational Screening of 3 d Transition Metal Atoms Anchored on Defective Graphene for Efficient Electrocatalytic N2 Fixation

The synthesis of ammonia (NH₃) through the electrochemical reduction of molecular nitrogen (N₂) is a promising strategy for significantly reducing energy consumption compared to traditional industrial processes. Herein, we report the design of a series of monovacancy and divacancy defective graphenes decorated with single 3d transition metal atoms (TM@MVG and TM@DVG; TM=Sc−Zn) as electrocatalysts for the nitrogen-reduction reaction (NRR) aided by density functional theory (DFT) calculations. By comparing energies for N₂ adsorption as well as the free energies associated with *N₂ activation and *N₂H formation, we successfully identified V@MVG, with the lowest potential of −0.63 V, to be an effective catalytic substrate for the NRR in an enzymatic mechanism. Electronic properties, including Bader charges, charge density differences, partial densities of states, and crystal orbital Hamilton populations, are further analyzed in detail. We believe that these results help to explain recent observations in this field and provide guidance for the exploration of efficient electrocatalysts for the NRR.     

硅单粒子位移损伤多尺度模拟研究

本文结合分子动力学方法和动力学蒙特卡罗方法, 研究了单个粒子入射硅引起的位移损伤缺陷的产生和演化过程; 基于Shockley-Read-Hall理论计算了单个粒子入射引起的位移损伤缺陷导致的泄漏电流增加及其演化过程, 比较了缺陷退火因子与泄漏电流退火因子之间的差异, 并将计算结果与实验值进行了对比. 结果表明, 计算泄漏电流时, 仅考虑一种缺陷的情况下缺陷退火因子与泄漏电流退火因子相同, 考虑两种缺陷类型情况下二者在数值上有所区别, 但缺陷退火因子仍能在一定程度上反映泄漏电流的退火行为. 分子动力学模拟中采用Stillinger-Weber势函数和Tersoff势函数时缺陷退火因子和泄漏电流退火因子与实验结果一致, 基于Stillinger-Weber势函数的计算结果与实验值更为接近.     

Sn掺杂ZnO薄膜的室温气敏性能及其气敏机理

采用化学气相沉积方法在预制好电极的玻璃基底上制备出Sn掺杂ZnO薄膜和纯ZnO薄膜. 两种样品典型的形貌为四足状ZnO晶须, 其直径约为150-400 nm, 呈疏松状结构. 气敏测试结果显示Sn掺杂ZnO薄膜具有优良的室温气敏性, 并对乙醇具有良好的气敏选择性, 而纯ZnO薄膜在室温条件下对乙醇和丙酮均没有气敏响应. X射线衍射结果表明两种样品均为六方纤锌矿结构. Sn掺杂ZnO样品中没有出现Sn及其氧化物的衍射峰, 其衍射结果与纯ZnO样品对比, 衍射峰向小角度偏移. 光致发光结果表明, Sn掺杂ZnO薄膜与纯ZnO薄膜均出现紫外发光峰和缺陷发光峰, 但是Sn的掺杂使得ZnO的缺陷发光峰明显增强. 将Sn掺杂ZnO样品在空气中退火后, 其室温气敏性消失, 说明Sn掺杂ZnO样品的室温气敏性可能与其缺陷含量高有关. 采用自由电子散射模型解释了Sn掺杂ZnO薄膜的室温气敏机理.     

Mn掺杂后三元黄铜矿结构半导体CuInTe2的缺陷特征与热电性能

三元黄铜矿结构(也称类金刚石结构)半导体是一类具有热电转换潜力的新型热电材料. 本次工作中采用电负性更小的Mn元素替换CuInTe₂黄铜矿结构半导体中的Cu元素, 设计制备贫Cu化合物Cu_1-xInMn_xTe₂. 研究表明, 当Mn含量较低时, Mn优先占位在In 位置产生受主缺陷Mn_In^-. 因此随着Mn含量的增大, 载流子浓度和电导率均得到改善. 但当Mn含量进一步增大后, Mn可同时占位在In位置和Cu位置, 除产生受主缺陷Mn_In^-外, 还能产生施主缺陷Mn_Cu⁺. 由于两类极性相反的缺陷之间的湮灭现象, 使得缺陷浓度及载流子浓度开始降低, 晶格结构畸变有变小趋势, 因此在高温下晶格热导率仅略有提高. 研究结果表明, 在某一特定的Mn含量(x=0.05)时, 材料具有最优的热电性能(ZT=0.84@810.0 K), 这一性能约是未掺杂CuInTe₂的2倍.