金红石TiO_2中本征缺陷扩散性质的第一性原理计算

基于密度泛函理论的爬坡弹性带方法,对金红石相二氧化钛晶体中钛间隙、钛空位、氧间隙、氧空位4种本征缺陷的扩散特征进行了研究.对比4种本征缺陷在晶格内部沿不同扩散路径的过渡态势垒后发现,缺陷扩散过程呈现出明显的各向异性.其中,钛间隙和氧间隙沿[001]方向具有最小的扩散势垒路径,激活能分别为0.505 eV和0.859 eV;氧空位和钛空位的势垒最小的扩散路径分别沿[110]方向和[111]方向,激活能分别为0.735 eV和2.375 eV.     

原子表面扩散的对称破缺对二维岛形成的控制

文章阐述了当CO吸附改变时Pt/Pt(111)同质外延单层岛的形状的微观选择机制,即岛的取向由沉积原子的边-角扩散运动的不对称性惟一决定.对没有CO介入的理想真空生长情况,衬底温度不能改变三角形岛的取向.CO的吸附反转了边-角扩散运动的不对称性,从而使岛的取向发生变化.     

Use Of Diffusion Controlled Preconcentration Systems With Chemically Immobilized Coatings For The Determination Of Atmospheric Nitric Acid

Abstract

A new coating procedure for different diffusion controlled preconcentration methods (tubular denuder, annular denuder, diffusion screen) is described for the determination of nitric acid in air. In this study, a silanization reaction is applied to obtain a chemically fixed coating with an end placed functional NH₂-group, which can be used as a sink to collect acidic compounds from air. This coating must be carried out only once and can be used for a long time. The denuders, coated with this procedures, were compared with conventionally coated NaF denuders.     

Direct observations of the leaching of a simulated nuclear waste glass in a radiation environment

The durability of the media proposed for the containment of commercial nuclear waste will be affected not only by the differences in groundwater composition that they might encounter but also by the changes that their own irradiation fields will make to these solutions. Experimental results that question the ability of current leaching experiments to predict the stability of nuclear waste composites are presented.     

Response to the comments by J.H. Evans on ‘On the onset of void ordering in metals under neutron or heavy-ion irradiation’

Evans's comments are related only loosely to the main body of our paper, which is devoted to the onset of void ordering: his Monte Carlo simulations of this early stage of ordering are in a qualitative agreement with our results. They question, however, the basic mechanisms of damage accumulation revealed by a number of scientists using various techniques over the years. Here we argue that his views are erroneous due to overlooking some essential features of one-dimensional defect transport.     

A least‐square weighted residual method for level set formulation

In this paper, a least‐square weighted residual method (LSWRM) for level set (LS) formulation is introduced to achieve interface capturing in two‐dimensional (2D) and three‐dimensional (3D) problems. An LSWRM was adopted for two semi‐discretized advection and reinitialization equations of the LS formulation. The present LSWRM provided good mathematical properties such as natural numerical diffusion and the symmetry of the resulting algebraic systems for the advection and reinitialization equations. The proposed method was validated by solving some 2D and 3D benchmark problems such as those involving a rotating slotted disk, the rotation of a slotted sphere, and a time‐reversed single‐vortex flow and a deformation problem of a spherical fluid. The numerical results were compared with those obtained from essentially non‐oscillatory type formulations and particle LS methods. Further, the proposed LSWRM for the LS formulation was coupled with a splitting finite element method code to solve the incompressible Navier–Stokes equations, and then, the collapse of a 3D broken dam flow was well simulated; in the simulation, the entrapping of air and the splashing of the surge front of water were reproduced. The mass conservation of the present method was found to be satisfactory during the entire simulation. Copyright © 2011 John Wiley & Sons, Ltd.     

The dynamics of water in small volumes probed by incoherent quasi-elastic neutron scattering

Summary The dynamics of water molecules occupying very small volumes can be probed by incoherent quasi-elastic neutron scattering. We summarise some results obtained with wet samples of porous silica and hydrated proteins. The movements of the molecules in the vicinity of the substrate are extremely reduced as compared to those of bulk water at the same temperature. Almost only rotational movements subsist and the local diffusion is of the order of that observed in deeply supercooled water. Paper presented at the I International Conference on Scaling Concepts and Complex Fluids, Copanello, Italy, July 4–8, 1994.