A comparative first-principles study on electronic structures and mechanical properties of ternary intermetallic compounds Al8Cr4Y and Al8Cu4Y: Pressure and tension effects

An investigation into the bulk properties, elastic properties and Debye temperature under pressure, and deformation mode under tension of Al₈Cu₄Y and Al₈Cr₄Y compounds was investigated by using first principles calculations based on density functional theory. The calculated lattice constants for the ternary compounds (Al₈Cu₄Y and Al₈Cr₄Y) are in good agreement with the experimental data. It can be seen from interatomic distances that the bonding between Al1 atom and Cr, Y, and Al2 atoms in Al₈Cr₄Y are stronger than Al₈Cu₄Y. The results of cohesive energy show that Al₈Cr₄Y should be easier to be formed and much stronger chemical bonds than Al₈Cu₄Y. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν can be obtained by using the Voigt–Reuss–Hill averaging scheme. From the results of elastic properties, Al₈Cr₄Y has the stronger mechanical behavior than Al₈Cu₄Y. Our calculations also show that pressure has a greater effect on mechanical behavior for both compounds. The ideal tensile strength are obtained by stress-strain relationships under [001](001) uniaxial tensile deformation, which are 15.4 and 23.4 GPa for Al₈Cu₄Y and Al₈Cr₄Y, respectively. The total and partial density of states and electron charge density under uniaxial tensile deformations for Al₈Cu₄Y and Al₈Cr₄Y compounds are also calculated and discussed in this work.     

Exact solution of functionally graded thick cylinder with finite length under longitudinally non-uniform pressure

Elastic analysis of a functionally graded thick-walled cylindrical pressure vessel is analytically studied in the present research. Gradation is considered for all mechanical properties along the thickness direction based on a power function. The constitutive relations are developed in the general cylindrical coordinate system for an axisymmetric pressurized cylinder. For simulation of these two deformation components, first order shear deformation theory is considered. The FG cylinder is subjected to longitudinally non-uniform pressure along the length of the cylinder. The present problem is applicable for simulation of non-uniform pressurized cylinder by fluids or gases.     

On Estimation of Temperature Uncertainty Using the Second Order Adjoint Problem

The uncertainty of temperature prediction from the heat flux error is estimated using first and second order adjoint equations. The adjoint codes developed for the inverse heat transfer problems provide the uncertainty estimation for the corresponding forward problems. Numerical tests corroborate the feasibility of fast uncertainty estimation using Hessian maximum eigenvalue obtained via second order adjoint equations.     

First stability eigenvalue characterization of CMC Hopf tori into Riemannian Killing submersions

We find out upper bounds for the first eigenvalue of the stability operator for compact constant mean curvature orientable surfaces immersed in a Riemannian Killing submersion. As a consequence, the strong stability of such surfaces is studied. We also characterize constant mean curvature Hopf tori as the only ones attaining the bound in certain cases.     

Z-164D溶液对铝土矿强度的影响及其作用机理

以Z-164D为助磨剂，对广西田阳铝土矿进行了邦德球磨功指数试验和单轴抗压强度试验.结果表明:铝土矿经水和Z-164D溶液浸泡后，邦德球磨功指数分别下降了105%和379%，单轴抗压强度分别下降了2684%和4279%.红外光谱分析及X射线能谱微区元素分析表明，Z-164D只能在铝土矿表面发生物理和化学吸附，并不能够渗入铝土矿内部.建立了Z-164D溶液对铝土矿强度影响的作用机理模型，水分子与Z-164D相互促进，共同导致铝土矿缺陷程度增加、强度降低.     

Dark solitons of the Biswas–Milovic equation by the first integral method

This paper studies the Biswas–Milovic equation that is a generalized version of the familiar nonlinear Schrodinger's equation describing the propagation of solitons through optical fibers for trans-continental and trans-oceanic distances with Kerr law nonlinearity by the aid of the first integral method. The dark 1-soliton solution is retrieved by the aid of this method and a couple of other singular periodic solutions are also obtained.     

前生醒觉竟伤逝,今世混沌只半生——亦舒《我的前半生》与鲁迅《伤逝》的书写比较

鲁迅的《伤逝》是从男性角度写感情蜕变的故事,亦舒的《我的前半生》写的是同样的主题,但是却写出了不一样的结局。这种变化为我们展示了不同时代背景下男女作家对婚姻的不同诠释,以及女性在新时代中的不同选择和不同命运。     

对体育与健康课程“健康第一”理念的理性思辨

十余年的体育新课程改革,一定程度上缓解了传统体育教学中存在的问题。然而由于对改革的基本理念缺乏明晰认识,甚至存在歧义和误解,阻碍了体育新课程实施,亦弱化了学校体育在基础教育中应有的作用。通过对相关概念、观点等进行系统剖析,利用思辨性研究方法,对我国新一轮体育课程改革中提出的"健康第一"理念予以正确解读,认为当前体育教学中存在的主要问题依然是未能正确处理体育课中"体质"与"技能"二者关系所致。二者本身并非截然对立,而是一个辩证统一的过程,是同一过程的两个方面,彼此不可分割。     

First and second coordination spheres in 8-azaxanthinato salts of divalent metal aquacomplexes – Ab initio and DFT study

The hydrogen bonding pattern in complexes of the type [M²⁺(H₂O)₆](dmax)₂ (M = Mn, Ni, Co, Zn, Cd, Hdmax = 1,3-dimethyl-8-azaxanthine), [M²⁺(H₂O)₄(py)₂](dmax)₂ (M = Mn, Co, Zn, Cd, py = pyridine) and [M²⁺(dmax)₂(H₂O)₂(py)₂]·2H₂O (M = Ni, Cu) were studied by ab initio (MP2/LANL2DZ//B3LYP/LANL2DZ) and density functional theory methods (B3LYP/LANL2DZ, B3LYP/6-31G^∗∗ and B3PW91/6-31G^∗∗). The investigation includes a variety of theoretical analyses, which include interaction energy, many body analyses, electron density analysis, topological analysis, Mulliken atomic charges, natural atomic charges and harmonic vibrational analysis. The geometrical parameters and vibrational frequencies of dmax (the mono anion of 1,3-dimethyl-8-azaxanthine), [M²⁺(H₂O)₆] (M = Mn, Ni, Co, Zn, Cd), [M²⁺(H₂O)₄·(py)₂] (M = Mn, Co, Zn, Cd) and the complexes, calculated by the theoretical methods, were compared with the recent X-ray crystallographic results and it was observed that the results are found to agree well with the crystallographic results. The present calculations provide an important physicochemical insight into metal cations with 1,3-dimethyl-8-azaxanthine. The results also reveal the active role of coordinated water molecules in modulating the binding of the cation through a specific network of hydrogen bonds. The topology of the motifs generated by these hydrogen bonds has been characterized, adapting to the second coordination sphere concepts usually applied to the first (monodentate, chelate, and bridge) coordination sphere. The optimized structures of the Cd²⁺, Zn²⁺ and Cu²⁺ complexes further interact among themselves in a less tight fashion to generate three dimensional structures (a tape-like hydrogen bond network). Finally these tape-like hydrogen bond network were optimized using the B3LYP/LANL2DZ basis set.