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.     

溶胶-凝胶生物玻璃多孔材料显微结构和生物活性的扫描电镜及红外光谱分析

本文利用溶胶．凝胶法制备了CaO-P2O5-SiO，系统生物活性玻璃，并以其为原料制备了用于骨修复及骨组织工程支架的块状生物活性材料。利用体外实验方法(invitro)结合x射线衍射(XRD)、扫描电子显微镜(SEM)和傅立叶变换红外光谱分析(FTIR)技术对不同烧结工艺制备的材料结构、晶相和生物活性的影响进行了分析研究。研究表明，经800℃和1100℃烧结5min的两种材料均有硅磷酸钙Ca5(PO4)2SjO4微晶相析出。烧结温度越高，析出微晶相的体积比例越大，材料的生物活性则越低。在模拟生理溶液中碳酸羟基磷灰石(HCA)只在烧结体中的玻璃颗粒表面形成，而在其硅磷酸钙Ca5(PO4)2SiO4微晶相表面未发现HCA形成。     

Hydrolysis of Fe(OH)SO4 in the presence of metallic iron

Hydrolysis of Fe(OH)SO₄ was carried out in the presence of metallic iron in order to prevent the formation of iron(III) oxides with strongly bonded sulphate. Under the conditions of the experiment, the products were found to be mixtures of ?-Fe₂O₃ and α-FeOOH. The occluded sulphate, if any, could be easily washed out with water. The hydrolysis reaction passes through an equilibrium state before coming to completion. The entropy with enthalpy of the hydrolysis corresponding to the equilibrium state were found to be 4 e.u. and 0·5 kJ/mol, respectively. The activation energy of the hydrolysis reaction was found to be 21 kJ/mol.     

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.     

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。     

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。     

Adsorption and decomposition of H2S on Pd(1 1 1) surface: a first-principles study

Gradient-corrected density functional theory was used to investigate the adsorption of H₂S on Pd(1 1 1) surface. Molecular adsorption was found to be stable with H₂S binding preferentially at top sites. In addition, the adsorption of other S moieties (SH and S) was investigated. SH and S were found to be preferentially bind at the bridge and fcc sites, respectively. The reaction pathways and energy profiles for H₂S decomposition giving rise to adsorbed S and H were determined. Both H₂S_(ad) → SH_(ad) + H_(ad) and SH_(ad) → S_(ad) + H_(ad) reactions were found to have low barriers and high exothermicities. This reveals that the decomposition of H₂S on Pd(1 1 1) surface is a facile process.     

Important features of Iris OSQL

OSQL is the object-oriented database language developed for the Iris object-oriented database management system at Hewlett-Packard Laboratories. Its three fundamental constructs are objects, types, and functions. This paper provides an overview of the underlying concepts and some important features of OSQL.     

Design and application of functional absorbers

This paper gives an overview of the research at Institute of Acoustics, Tongji University, on functional absorbers and experience acquired in practical applications over the past three decades. Experiments and analysis of the absorption characteristics of three different geometrical forms of functional absorbers, i.e., panels, cubes and tubes, were conducted with different arrangements. The resulting esthetical effects are illustrated with pictures. Several non-fiber materials are used to compose functional absorbers with advantages both in acoustic properties and in architectural features. Cost effectiveness analysis is also given in order to provide design guidelines.