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61.
用分子动力学方法模拟了空位在金刚石近(001)表面的扩散过程,研究了温度对空位扩散的影响.结果表明,当温度为1000K左右时,位于近表面第二层上的空位开始向表面运动;当温度在1400—2000K时,空位完全扩散到表面.这与实验结果和其他计算结果符合得很好.同时发现,温度为1400—1800K时,空位的扩散经历了两次迁移运动,其分别对应了均方位移图中的两个极大值.在不施加任何约束的条件下得到了空位的动态扩散路径,空位在金刚石近(001)表面的扩散势垒约为042eV.并探讨了一定温度下空位数目增多及其不同排列
关键词:
金刚石
空位
扩散
分子动力学 相似文献
62.
Yi-Shiue Lin 《Applied Surface Science》2006,252(16):5892-5899
Dissociative adsorption of CCl4 on TiO2 at 35 °C has been studied by Fourier-transform infrared spectroscopy, X-ray photoelectron spectroscopy, and electron spin resonance. CCl4 decompose to form CO, CO2, and CO3 on the surface, at such a low temperature, in which CO2 formation is not from CO oxidation on TiO2, but CO3 can be produced by CO and CO2 adsorption. The Cl generated from CCl4 decomposition is left on the surface and bonded to titanium ions. Mineralization of CCl4 on TiO2 involves the lattice oxygens. Thermodynamical driving force and possible reaction routes for CO and CO2 formation in the CCl4 decomposition on TiO2 are discussed. 相似文献
63.
A planar metamaterial structure consisting of two layers of split-ring resonator (SRR) arrays is demonstrated to form the
image of a point source with subwavelength resolution. The source frequency is swept through the resonance gap of the metamaterial
layers and the lateral field intensity distribution is recorded on the transmission side of the metamaterial. When the source
is tuned to the resonance frequency of SRRs, the metamaterial acts as a high permeability medium and a distinct image with
subwavelength resolution in the lateral direction is obtained. Increasing the distance between the individual SRR layers reduces
the interlayer coupling, and the intensity and spatial resolution of the image decrease rapidly. 相似文献
64.
Recently, molecular imaging has been rapidly developed to studyphysiological and pathological processes in vivo at the cellularand molecular levels. Among molecular imaging modalities, opticalimaging has attracted a major attention for its unique advantages.In this paper, we establish a mathematical framework for multispectralbioluminescence tomography (BLT) that allows simultaneous studiesof multiple optical reporters. We show solution existence, uniquenessand continuous dependence on data as well as the limiting behaviourswhen the regularization parameter approaches zero or when thepenalty parameter approaches infinity. Then, we propose twonumerical schemes for multispectral BLT and derive error estimatesfor the corresponding solutions. 相似文献
65.
This article studies the inshore-offshore fishery model with impulsive diffusion. The existence and global asymptotic stability of both the trivial periodic solution and the positive periodic solution are obtained. The complexity of this system is also analyzed. Moreover, the optimal harvesting policy are given for the inshore subpopulation, which includes the maximum sustainable yield and the corresponding harvesting effort. 相似文献
66.
《Magnetic resonance in chemistry : MRC》2003,41(8):585-588
A novel, radical responsive MRI contrast agent based on a gadolinium chelate conjugated to a liposome through a disulfide linker was synthesized, with the aim of pursuing the in vivo mapping of radicals. The liposome was prepared by incorporating a thiol‐activated phospholipid, which was subsequently reacted with a gadolinium chelate containing a free thiol group. The long reorientational motion of the supramolecular adduct endows the paramagnetic agent with a relaxivity significantly higher than that of the free complex. The disulfide bond represents a radical‐sensitive moiety and a large decrease in contrast efficacy (T1 relaxivity) is shown upon its cleavage. A preliminary assessment of the system was made by means of in vitro gamma‐irradiation and thiol–disulfide bond exchange with dithiothreitol. Both methods showed a clear dose‐dependent decrease in T1‐relaxivity. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
67.
《Surface and interface analysis : SIA》2004,36(9):1304-1313
For rough heterogeneous samples, the contrast observed in XPS images may result from both changes in elemental or chemical composition and sample topography. Background image acquisition and subtraction are frequently utilized to minimize topographical effects so that images represent concentration variations in the sample. This procedure may significantly increase the data acquisition time. Multivariate statistical methods can assist in resolving topographical and chemical information from multispectral XPS images. Principal component analysis (PCA) is one method for identification of the highest correlation/variation between the images. Topography, which is common to all of the images, will be resolved in the first most significant component. The score of this component contains spatial information about the topography of the surface, whereas the loading is a quantitative representation of the topography contribution to each elemental/chemical image. The simple‐to‐use self‐modelling mixture analysis (Simplisma) method is a pure variable method that searches for the source of most differences in the data and therefore has the potential to distinguish between chemical and topographical phases in images. The mathematical background correction scheme is developed and validated by comparing results to the experimental background correction for samples with differing degrees of topography. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
68.
A simple and accurate algorithm (phase scanning method) is proposed for 3D surface contouring and dynamic response determination of a vibrating object. A sinusoidal fringe pattern is projected onto a low-frequency vibrating object by a programmable liquid crystal display projector. The fringe patterns are captured by a high-speed CCD camera with a telecentric gauging lens. Phase values are evaluated point by point using phase scanning method. From the phase values of each point on the object, the contour of the specimen at different instants of vibration can be retrieved. In this paper, a small vibrating coin is used to demonstrate the validity of the method and the experimental results are compared with test results on a stationary coin using four-step phase shifting and fast Fourier transform methods. The technique is especially useful in applications where the vibrating object has a complicated shape. 相似文献
69.
70.
对以本征Si及重掺杂p型和n型Si作为中间层的Fe/Si多层膜的层间耦合进行研究,并通过退火,增大Fe,Si之间的扩散,分析界面扩散对层间耦合的影响. 实验结果表明,层状结构良好的制备态的多层膜,Fe,Si之间也存在一定程度的扩散,它是影响层间耦合的 主要因素,远远超过了半导体意义上的重掺杂,使不同种类的Si作为中间层的层间耦合基本 一致.进一步还发现,在一定范围内增大Fe,Si之间的扩散,即使多层膜的层状结构已经有了相当的退化,Fe/Si多层膜的反铁磁耦合强度基本保持不变.
关键词:
Fe/Si多层膜
层间耦合
界面扩散 相似文献