Describing metal surfaces and nanostructures with orbital-free density functional theory

Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion–electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals.     

混凝土骨料二维分布的模拟和应用

通过在一个矩形截面上模拟混凝土骨料的实际分布，获得了该截面上任一点的骨料分布密度和骨料分布的统计特性。模拟结果表明，当模拟次数趋向于无穷大时，截面上任一点的骨料分布密度趋向于定值，对于不同的骨料面积百分数，骨料分布密度曲线的形状十分相似，均由上升段和水平段两部分组成。基于这些模拟结果，利用数学拟合获得了骨料分布密度的解析表达式，并被混凝土实验所初步证实。作为一个应用，本文计算了混凝土截面上各点的氯离子扩散系数。     

First-principles study of the tensile and fracture of the Al/TiN interface

Employing the density functional theory, we investigate the tensile and fracture processes of the Al/TiN(0 0 1) interface. The simulation presents directly the strain–stress relationship, the ideal tensile strength and the process of bond breaking of the system. Through the analysis of deformation, we find that the softer Al layers deform larger than the harder TiN layers during the tensile process. And fracture occurs between the interface and the sub-interface Al layers. In addition, the results show that during the tensile process, the ripple of the interfacial TiN layer decreases gradually with the increment of the strain. Charge transfer was detected from the Al to TiN layers near the interface area during the tensile process by means of charge density and density of states analyses. The charge transfer affects the fracture process. Compared to our previous study of the Al/TiN(1 1 1) interface, the Al/TiN(0 0 1) interface has smaller work of adhesion and larger tensile strength than the Al/TiN(1 1 1) interface. Our investigation shows that the fractures of the Al/TiN(0 0 1) and (1 1 1) interface systems both happen in the Al layers near the interface.     

Porosity of recycled concrete with substitution of recycled concrete aggregate: An experimental study

In this paper, we present the experimental analysis of samples of recycled concrete (RC) with replacement of natural aggregate (NA) by recycled aggregate originating from concrete (RCA). The results of the tests of mechanical properties of RC were used for comparison with tests of mercury intrusion porosimetry (MIP), in which the distribution of the theoretical pore radius, critical pore ratio, the surface area of the concrete, threshold ratio and average pore radius were studied at ages of 7, 28 and 90 days. The results showed some variation in the properties of the RC with respect to ordinary concrete. Porosity increases considerably when NA is replaced by RCA. Additionally, a reduction in the mechanical properties of the RC is seen compared with ordinary concrete when porosity increases.     

混合集成电路激光功能调值技术

本文提出了激光功能微调技术在高精度混合集成电路上的应用，讨论了关键技术问题，并以实例具体说明。该技术的应用为研制高精度混合集成电路开辟了新途径。     

镀镍云母导电复合材料的研究

对云母粒子化学镀镍及以LDPE为基材,镀镍云母粒子为填料制备的导电复合材料进行研究。认为此种导电复合材料只有质量轻、强度大及良好的导电等性能。     

砖烟囱集团装药定向爆破拆除

对一座 40 m 高的砖烟囱,采用TNT集团装药实施定向倒塌拆除爆破.介绍了该烟囱拆除爆破工艺技术,爆破参数和施工方法.     

绿豆纤维功能饮料的工艺研究

探讨了新型保健绿豆纤维功能饮料的生产工艺,对影响产品品质的几个主要因素进行了较为深入的探讨,提出了生产绿豆纤维功能饮料的最佳工艺条件。     

Effect of sillimanite beach sand composition on mullitization and properties of Al<Subscript>2</Subscript>O<Subscript>3</Subscript>-SiO<Subscript>2</Subscript> system

Mullite was developed by reaction sintering of sillimanite beach sand and calcined alumina. Two varieties of sillimanite beach sand viz. S and Z having different compositions were selected. Synthesis and properties of mullite were very much dependent on the sillimanite beach sand composition. Presence of higher amount of impurities in the Z-variety of sillimanite sand favours the densification by liquid phase formation. Presence of zircon in Z-variety increases the hardness and fracture toughness. Alumina addition improves the mechanical/thermomechanical properties of the samples. Mullite retains the usual orthorhombic habit of sillimanite. Rounded to sub rounded zirconia dispersed within the mullite matrix of the sample ZA is noticed.