Structural and thermodynamic properties of AlB2 compound

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB₂ compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \Theta_D and the heat capacity C_V on pressure P and temperature T.     

β-Si3N4电子结构和光学性质的第一性原理研究

采用基于密度泛函的平面波赝势方法(PWP)和广义梯度近似(GGA),计算了β相氮化硅(β-Si3N4)的电子结构和光学性质,得到的晶格常数、能带结构等均与实验结果较好符合.进一步还研究了β-Si3N4的光吸收系数以及禁带宽度随外压力的变化规律,为β-Si3N4材料在高压条件下的应用提供了理论参考.     

化学实验教学中思维品质的培养

思维品质是个体思维能力高低的集中表现,一般包括思维的深刻性、灵活性、独创性、批判性和敏捷性五个方面.下面结合多年来化学实验教学的实践,谈谈如何通过化学实验教学,培养学生的思维品质.1 思维深刻性的培养思维的深刻性集中地表现在个体能够善于深入地、全面地、周密地、科学地思考问题,善于由表及里、由此及彼地迅速把握事物的规律和本     

Crystal-Orientation Dependent Evolution of Edge Dislocations from a Void in Single Crystal Cu

The micro-void growth by dislocation emission under tensile loading is explored with focus on the influence of crystal orientations. Based on the elastic theory, a dislocation emission criterion is formulated. It is predicted that the preferential location of dislocation nucleation and its threshold stress are dependent on the crystal orientation. Large-scale molecular dynamics （MD） simulations are also performed for single crystal copper to illustrate the dislocation evolution pattern associated with a nano-void growth. The results are in line with those given by the theoretical prediction. As revealed by MD simulations, the characteristics of void growth at micro-scale depend greatly on the crystal-orientation.     

格林函数倒易性在电磁场理论中的应用

格林函数在电磁场理论中有着非常广泛的应用。如在求解静电场问题时，往往会涉及到求解感应电荷的问题，而一般来说感应电荷的量值是不易求得的，特别是对不规则形状的导体。通过应用格林函数的倒易性来求解某些接地导体上感应电荷，能比较简便地解决这个问题。     

岩爆的力学模型及物理数值模拟述评

结合现有的岩爆研究情况，对岩爆发生机制的力学模型以及在室内实验和数值模拟方面所做的工作进行总结，介绍可资岩爆借鉴的研究领域，提出岩爆的研究方向。     

如何激发后进生自主学习的积极性

摸准后进生学习时的各种心理，采取积极措施启发诱导，对于激发他们的学习积极性，提高课堂教学效率是非常重要的。后进生学习心理归纳起来有四种：     

乙酸苄酯合成新工艺的研究

本文介绍了用环己烷作带水剂．D—72作催化剂的苄醇直接酯化合成乙酸苄酯新工艺；带水剂能回收循环使用，缩短了反应时间，降低了生产成本。同时，还对配料比、催化剂和带水剂用量、反应时间等因素对产率的影响进行了讨论。