First principles investigations of Fe,Co, Ni in model honeycomb carbon networks

The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC₆. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μ_B for FeC₆ and 1 μ_B for CoC₆ while no magnetic solution could be identified for NiC₆. In the D_6h point group of the P6/mmm space group l_m decomposition of the d states results with increasing energy into doublet state E_1g with d(x²-y²) and d(xy); singlet state A_1g d(z²) and doublet state E_2g d(xz) and d(yz) lying on E_F and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC₆ compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications.     

爆炸荷载作用下方形夹芯板动力学响应与优化设计数值分析

为研究方形蜂窝铝板在爆炸荷载作用下的动力学响应,基于LS-DYNA非线性有限元软件,建立了TNT炸药-前后面板-蜂窝夹芯-空气的三维有限元模型。采用ALE(任意的拉格朗日欧拉)多物质流固耦合算法分析了蜂窝铝板在冲击荷载作用下的变形机理、塑性变形、能量吸收以及结构的优化。数值模拟结果表明:随着面板厚度、核心高度的增加,蜂窝铝板在冲击荷载作用下的塑性变形明显减小,抵抗变形的能力增强;随着爆轰入射角度的增加,结构的破坏程度有所减小,入射角越大这种效果越发明显。对结构给定边长和受冲击面积以及面板厚度配合比、夹芯量纲为一的高度进行了局部的优化分析,为设计优质铝蜂窝板提供参考。     

基于应变梯度理论的微尺度蜂窝等效模量计算方法

本文提出了一种新的能够计及尺度效应的微纳米蜂窝等效模量的计算方法。将一种单参数应变梯度理论引入到本构方程当中,并基于能量等效原理推导了蜂窝面内等效模量地计算公式。算例分析表明,本文方法能够有效地计及尺度效应对蜂窝等效模量的影响。尺度效应与胞壁厚度和长度的值都有关,当胞壁厚度较小时,尺度效应显著,本文方法预测的模量会明显高于传统方法;而当胞壁厚度较大时,尺度效应变得微弱乃至可以忽略不计。但如果胞壁的长度/厚度比很大,则面内等效模量会趋近于0,此时是否考虑尺度效应意义不大。     

SiO2-Al2O3玻纤载体负载CuO-CeO2对挥发性有机化合物催化燃烧性能研究

采用等体积共浸渍法制备了CuO-CeO₂整体式催化剂,评价了催化剂对乙酸乙酯、异丙醇及甲苯的催化燃烧性能。采用N₂吸附-脱附、X射线衍射（XRD）、氢气程序升温还原（H₂-TPR）、氨气程序升温脱附（NH₃-TPD）以及挥发性有机化合物脱附等手段对催化剂进行了表征。表征数据显示,氧化铜以高分散态均匀分散存在于载体表面,氧化铈则是小的纳米颗粒,氧化铈颗粒粒径随着Cu/Ce物质的量比的减小而增大。添加铈氧化物会显著增加总酸量,特别是路易斯酸酸位的量,同时增强了乙酸乙酯和异丙醇的吸附量,吸附量的增加提高了催化剂对乙酸乙酯和异丙醇的催化燃烧性能。从甲苯的催化燃烧实验可以看出,大量添加CeO₂稍微增加了甲苯的吸附容量,减弱了催化剂的还原性、降低了活性氧的含量,最终导致甲苯的低转化率。催化行为由氧化铜、氧化铈以及载体三者之间的共同作用决定,这三者的协同作用不仅影响着表面氧的活性同时影响着催化剂对甲苯的吸附能力。     

Slow Relaxation of the Magnetization in Anilato-Based Dy(III) 2D Lattices

The search for two- and three-dimensional materials with slow relaxation of the magnetization (single-ion magnets, SIM and single-molecule magnets, SMM) has become a very active area in recent years. Here we show how it is possible to prepare two-dimensional SIMs by combining Dy(III) with two different anilato-type ligands (dianions of the 3,6-disubstituted-2,5-dihydroxy-1,4-benzoquinone: C₆O₄X₂²⁻, with X = H and Cl) in dimethyl sulfoxide (dmso). The two compounds prepared, formulated as: [Dy₂(C₆O₄H₂)₃(dmso)₂(H₂O)₂]·2dmso·18H₂O (1) and [Dy₂(C₆O₄Cl₂)₃(dmso)₄]·2dmso·2H₂O (2) show distorted hexagonal honeycomb layers with the solvent molecules (dmso and H₂O) located in the interlayer space and in the hexagonal channels that run perpendicular to the layers. The magnetic measurements of compounds 1, 2 and [Dy₂(C₆O₄(CN)Cl)₃(dmso)₆] (3), a recently reported related compound, show that the three compounds present slow relaxation of the magnetization. In compound 1 the SIM behaviour does not need the application of a DC field whereas 2 and 3 are field-induced SIM (FI-SIM) since they show slow relaxation of the magnetization when a DC field is applied. We discuss the differences observed in the crystal structures and magnetic properties based on the X group of the anilato ligands (H, Cl and Cl/CN) in 1–3 and in the recently reported derivative [Dy₂(C₆O₄Br₂)₃(dmso)₄]·2dmso·2H₂O (4) with X = Br, that is also a FI-SIM.     

多胞材料的力学行为

多胞材料具有独特的力学性质,其工程应用日益增加.人造多胞材料可以分为蜂窝材料和泡沫材料两类.本文介绍了这两类材料在不同载荷条件下力学行为的研究概况.对于某些天然材料(木材和松质骨)的多胞结构及其模型也作了简要介绍.     

用均匀化理论分析蜂窝结构的等效弹性参数

在线弹性范围内,根据均匀化理论,并结合有限元方法推导出适用于二维周期性结构的均匀化的有限元格式（Homo FEM）,计算出不同相对密度下的规则蜂窝结构的等效弹性模量Ee和泊松比νe.同时,利用蜂窝结构的代表胞元模型,用常规的有限元方法（FEM）模拟计算出相应的等效弹性参数.最后将两种数值计算结果与己有的理论公式进行了比较和分析讨论.结果表明:在考察的相对密度全场范围内（0～0.4）,HOmO FEM得到的蜂窝结构的 Ee和νe 与 FEM使用平面实体单元模拟计算得到的结果一致吻合,反映出 Homo FEM数值方法的客观准确性和可行性.而 Gibson公式和 W-K得到的等效弹性模量值 Ee只是在较小相对密度的情况下（小于0.15）与数值计算结果吻合.当结构的相对密度较大时,必须考虑胞棱附近区域由应力集中导致的复杂的应力和应变分布的影响.     

分析蜂窝夹芯板脱胶问题的片条合成-能量法

本文提出了分析蜂窝夹芯板脱胶问题的片条合成－能量法。在文献[2]建立的分析模型的基础上，根据分析蜂窝夹芯梁脱胶问题得到的位移模态，用片条合成的方法构造蜂窝夹芯脱胶板的位移模态，然后用最小势能原理进行求解，得到了位移幅值，应力分布和幅值。通过算例对本文方法的适用性和有效性进行了讨论，分析表明本文的结果与文献[2]中双三角级数解法所得的结果吻合的很好。而利用片条合成－能量法，可以得到蜂窝夹芯板脱胶问题的闭合形式解答，便于工程应用。     

Nonlinear dynamical stability of gap solitons in Bose-Einstein condensate loaded in a deformed honeycomb optical lattice

We investigate the existence and dynamical stability of multipole gap solitons in Bose-Einstein condensate loaded in a deformed honeycomb optical lattice. Honeycomb lattices possess a unique band structure, the first and second bands intersect at a set of so-called Dirac points. Deformation can result in the merging and disappearance of the Dirac points, and support the gap solitons. We find that the two-dimensional honeycomb optical lattices admit multipole gap solitons. These multipoles can have their bright solitary structures being in-phase or out-of-phase. We also investigate the linear stabilities and nonlinear stabilities of these gap solitons. These results have applications of the localized structures in nonlinear optics, and may helpful for exploiting topological properties of a deformed lattice.     

Photonic Floquet topological insulators in atomic ensembles

The feasibility of realizing a photonic Floquet topological insulator (PFTI) in an atomic ensemble is demonstrated. The interference of three coupling fields will split energy levels periodically, to form a periodic refractive index structure with honeycomb profile that can be adjusted by different frequency detunings and intensities of the coupling fields. This in turn will affect the appearance of Dirac cones in momentum space. When the honeycomb lattice sites are helically ordered along the propagation direction, gaps open at Dirac points, and one obtains a PFTI in an atomic vapor. An obliquely incident beam will be able to move along the zigzag edge of the lattice without scattering energy into the PFTI, due to the confinement of edge states. The appearance of Dirac cones and the formation of a photonic Floquet topological insulator can be shut down by the third‐order nonlinear susceptibility and opened up by the fifth‐order one.