Crystal structures of four inclusion compounds of 2,2′-dithiosalicylic acid and tetraalkylammonium

Herein four inclusion compounds of 2,2′-dithiosalicylic acid and tetraalkylammonium, 2(CH₃)₄N⁺·C₁₄H₈O₄S₂^2?·H₂O (1), (C₂H₅)₄N⁺·C₁₄H₉O₄S₂^?·0.25H₂O(2), (n-C₃H₇)₄N⁺·C₁₄H₉O₄S₂^? (3) and (n-C₄H₉)₄N⁺·C₁₄H₉O₄S₂^?(4) are prepared and characterized by X-ray single crystal diffraction. As shown in the results, compounds 1 and 3 belong to orthorhombic crystal system with different space groups of P2₁2₁2₁ and Pca2₁, and 2 and 4 are monoclinic system with similar groups of P2₁/n and P2₁/c. The crystallography data are displayed below: 1: a = 10.5903(7) Å, b = 10.6651(7) Å, c = 21.9476(13) Å, V = 2478.9(3) ų, Z = 4, R₁ = 0.0359; 2: a = 8.13340(1) Å, b = 22.0741(3)Å, c = 13.2143(2)Å, β = 101.6360(1) °, V = 2323.70(6) ų, Z = 1, R₁ = 0.0385; 3: a = 15.7857(2) Å, b = 8.24830(1) Å, c = 20.2599(2) Å, V = 2637.94(5) ų, Z = 4, R₁ = 0.0308_degree4: a = 11.7476(2) Å, b = 17.1346(1) Å, c = 16.3583(3)Å, β = 109.4560(1) °, V = 3104.74(9)ų, Z = 4, R₁ = 0.0562. Interestingly, although the carbon chains of the guest templates vary from methyl group to butyl group, the host molecules of 2,2′-dithiosalicylic acid all construct the similar 2D hydrogen-bonded host layers with or without the existence of water molecules to contain the guest templates to yield analogous sandwich-like inclusion compounds. Obviously, although the guest templates will have certain effects on the ultimate formation of these crystal structures, the host molecule of 2,2′-dithiosalicylic acid is a controlling factor to form these four inclusion compounds.     

InOOH压致氢键对称化及其弹性性质

利用第一性原理研究了InOOH在高压下的氢键对称化行为及其对InOOH弹性等性质的影响.结果表明约在18 GPa时InOOH中的氢键发生了对称化转变,导致轴比率b/c对压力的斜率由负值变为正值;压缩弹性常数、非对角弹性常数、体积模量和纵波波速出现异常增加,如体积模量增加了20%—40%.高压下InOOH弹性性质呈现出更加明显的各向异性.常压下InOOH呈现韧性,且伴随着氢键对称化韧性异常增加.对畸变金红石型MOOH(M=Al,In,Ga,Fe,Cr)化合物在高压下的弹性性质转变与氢键性质转变的耦合规律进行了初探.     

MgO和Cu的弹性常数随温度及压强变化关系的研究

从Anderson-Grüneisen参数定义式和热膨胀系数定义式出发,根据Tallon的普遍化理论,推导出了一个用于计算弹性常数的理论模型,用所得到的理论模型分别计算了MgO和Cu两种固体材料的弹性常数C_(11)、C_(12)和C_(44)随压强以及温度变化的理论数值,并将理论计算结果与Kumar模型计算结果以及相关实验数据进行了比较,对所得到的理论模型计算结果与Kumar模型计算结果之间的差异性进行了分析和探讨.研究结果表明:所推导的理论模型计算结果与实验数据更加符合,并且由于所用的推导方法不依赖于晶体的结构,因此该模型具有更好的合理性和普适性.     

高压对Ti2AlX(X=C,N)结构、弹性和电子性质的影响

采用第一性原理方法,对比研究了Ti2AlC和Ti2AlN在高压下的结构、弹性和电子性质.结果表明,Ti2 AlC和Ti2AlN的品格常数a、c和体积V均随着外压的增大减小,但二者变化规律略有不同,都体现了材料的各向异性.通过对弹性常数、体模量、剪切模量、杨氏模量等弹性性质的分析,发现它们均随外压的增加而增大,并验证了Ti2AlC和Ti2AlN在0～50 GPa范围内的力学稳定性.此外,还从电子态密度的角度考察了Ti2AlC和Ti2AlN的电子性质,认为它们均具有共价键和金属键的双重特性,并发现在0 ～ 50 GPa范围内压力对态密度影响较小.本文计算结果与已有实验值和理论值吻合较好.     

Large deflection and post-buckling analysis of non-linearly elastic rods by wavelet method

We propose a wavelet method in the present study to analyze the large deflection bending and post-buckling problems of rods composed of non-linearly elastic materials, which are governed by a class of strong non-linear differential equations. This wavelet method is established based on a modified wavelet approximation of an interval bounded L²-function, which provides a new method for the large deflection bending and post-buckling problems of engineering structures. As an example, in this study, we considered the rod structures of non-linear materials that obey the Ludwick and the modified Ludwick constitutive laws. The numerical results for both large deflection bending and post-buckling problems are presented, illustrating the convergence and accuracy of the wavelet method. For the former, the wavelet solutions are more accurate than the finite element method and the shooting method embedded with the Euler method. For the latter, both bifurcation and limit loads can be easily and directly obtained by solving the extended systems. On the other hand, for the shooting method embedded with Runge–Kutta method, to obtain these values usually needs to choose a good starting value and repeat trial solutions many times, which can be a tough task.     

Derivation of conditions of complete contact for a beam on a tensionless Winkler elastic foundation with Mathematica

The classical problem of a beam on a tensionless Winkler elastic foundation is reconsidered for the derivation of the conditions of complete contact between the beam and the foundation. This is achieved through the application of modern quantifier elimination software included in the computer algebra system Mathematica together with Taylor–Maclaurin series approximations to the deflection of the beam. Four particular beam problems have been considered in detail and the related QFFs (quantifier-free formulae) have been obtained for several values of the order in the series approximations. Additional approximation possibilities have also been investigated with an emphasis put on the use of the Galerkin method based on weighted residuals. The present results seem to constitute one more interesting application of modern quantifier elimination algorithms and the related software (here in Mathematica) to applied and engineering mechanics.     

考虑夹杂相互作用的复合陶瓷夹杂界面的断裂分析

复合材料中夹杂含量较高时,夹杂间的相互作用能显著改变材料细观应力应变场分布,基体和夹杂中的平均应力应变水平也会发生较大变化,导致复合材料强度等力学性能发生显著变化. 为修正单一夹杂模型运用在实际材料中的误差,基于相互作用直推估计法,建立一种考虑含夹杂相互作用的夹杂界面裂纹开裂模型. 首先根据相互作用直推估计法,得到残余应力和外载应力共同作用下夹杂中的平均应力,再计算无限大基体中相同的夹杂达到相同应力场时的等效加载应力,将此加载应力作为含界面裂纹夹杂的等效应力边界条件,在此边界条件下求得界面裂纹尖端的应力强度因子,进而得到界面裂纹开裂的极限加载条件,并分析了夹杂弹性性能、含量、热残余应力、夹杂尺寸等因素对界面裂纹开裂条件的影响. 结果表明,方法能够有效修正单夹杂模型运用在实际材料中的误差,较大的残余应力对界面裂纹开裂有重要的影响,夹杂刚度的影响并非单调且比较复杂;在残余应力较小时,降低柔性夹杂刚度或者增大刚性夹杂刚度都有利于提高材料强度;扩大夹杂尺寸将导致裂纹开裂极限应力显著降低,从而降低材料强度.      

颗粒缺陷相互作用下复合材料的细观损伤模型

含尖角的非椭球颗粒附近应力集中较大,诱导缺陷形成裂纹是材料损伤的重要来源.对于强界面颗粒,大刚度颗粒诱导裂纹向基体中扩展形成近似平面片状裂纹,认为诱导裂纹受颗粒应力附近应力场控制,基于有效自洽理论建立了材料细观损伤模型,得到了单向拉伸下的损伤演化,并分析了颗粒形状、尺寸、颗粒性能以及颗粒与初始缺陷相对位置等因素对材料损伤的影响.结果表明,非椭球颗粒更易诱发裂纹,同样外载应力下,损伤程度更大,含非椭球颗粒材料强度更低;含扁平型的颗粒材料裂纹损伤过程更加明显并且材料强度更大;提高颗粒刚度和含量能够增大材料强度.材料中存在尺寸过大或过小的初始裂纹时材料损伤过程不明显.     

Characterization of the globular oxide inclusion ratings in steel using laser-induced breakdown spectroscopy

Grade assessment of steel is generally performed via the metallographic method, which is timeconsuming and is not able to provide the elemental distribution information. In this paper, we present a method to measure the globular oxide inclusion ratings in steel using laser-induced breakdown spectroscopy (LIBS). The measurement is performed in two basic steps: steel samples are polished using metallographic sand paper and the Al₂O₃ inclusion number and size distribution in a marked area are observed using scanning electron microscope/energy dispersive X-ray spectroscopy (SEM/EDS) for further LIBS scanning analysis. The threshold intensity that distinguishes soluble aluminum and insoluble aluminum inclusions is determined using LIBS combined with the SEM/EDS statistical data. Carbon steel (the sample number is S9256) and bearing steel (the sample number is GCr15) are analyzed in scanning mode, and the number of Al₂O₃ inclusions in different size ranges is obtained from the statistical information derived from the Al₂O₃ size calibration curve. According to heavy and thin series for globular oxide inclusions grade assessment, the method we propose is comparable to the traditional metallographic method in terms of accuracy; however, the process is simplified and the measurement speed is significantly improved.