采用(meta)-GGA泛函对Ag(111)、Rh(111)和Ir(111)上乙烯吸附的理论研究

本文针对在多种催化反应的重要中间体乙烯,使用(meta)-GGA等级的包含PBE,BEEF-vdW,SCAN以及SCAN+rVV10在内的多种交换关联泛函,系统研究了在过渡金属表面(Ag,Rh和Ir)上乙烯吸附势能面对泛函的依赖关系. 研究发现,对于乙烯在贵金属Ag(111)上的吸附,除了PBE外,BEEF-vdW,SCAN以及SCAN+rVV10均能预测出物理吸附态的存在. 对于乙烯在Rh(111)面的吸附,SCAN和SCAN+rVV10预测在化学吸附位之前存在有物理吸附前驱态,而基于PBE和BEEF-vdW的势能面并没有发现前驱态的存在. 而对于乙烯在Ir(111)上的吸附,BEEF-vdW也能微弱地预测出化学吸附前驱态的存在. 研究结果表明,无论在哪一种金属表面上,四种泛函中SCAN+rVV10给出的吸附能最强,其次是SCAN,最后是PBE或者BEEF-vdW.     

基于色彩管理的CRT色彩空间转换方法的研究

彩色显示器是用来传达颜色信息的重要工具,而色彩在不同设备和系统上往往会造成差异,因此对显示器建立一个色彩管理系统很有必要。采用阶调/矩阵方法建立了RGB- CIEXYZ色彩空间转换模型,分别运用多项式回归和指数回归算法对模型进行了曲线拟合,通过挑选不同的特征点完成了模型的色差计算与精度分析,取得了较好的实验结果,为建立显示器的色彩管理系统提供了依据。     

碱性Cu抛光液中非离子表面活性剂和氧化剂作用的研究

化学机械抛光是集成电路制造工艺中十分精密的技术。在本文中,为了改善抛光效果,分表讨论了非离子表面活性剂和氧化剂在CMP过程中作用。我们主要分析了非离子表面活性剂对片内非均匀性和表面粗糙度的影响。同时,我们从静态腐蚀速率、电化学曲线和剩余高低差的角度,讨论了在不加BTA条件下,不同氧化剂浓度的抛光液的钝化特性。实验结果明显地表明：加入了非离子表面活性剂的抛光液,更有利于改善抛光后的片内非均匀性和表面粗糙度,并确定2vol%体积分数是比较合适的浓度。当抛光液中氧化剂浓度超过3vol%,抛光液拥有较好的钝化能力,能够有效减小高低差,并有助于获得平整和光滑的表面。根据这些实验结果,非离子表面活性剂和氧化剂的作用进一步被了解,将有助于抛光液性能的改善。     

基于曲线进化的目标检测算法

提出了基于曲线进化的运动目标检测算法。对于运动目标检测问题定义了新颖的能量模型,并给出了相应的曲线进化方程。结合水平集算法,所提出的曲线进化模型能够自动的适应拓扑变化,检测出多个运动目标区域及轮廓。从计算物理学领域引入基于偏微分方程的水平集窄带算法,在构造窄带时无需显示的知道曲线的位置,并能够快速的实现。     

测量圆盘转动惯量产生误差的曲线研究

结合三线摆实验的基本过程,进行实验数据的采集。利用投影法来测量圆盘的转角大小,借助于matlab的cftool工具箱,对数据进行曲线拟合,对测出来的二组数据拟合,得到转角与百分差曲线图。通过误差的大小比较,得出圆盘转动惯量测量值与理论值的百分差随转角变化最接近于三次曲线。     

A critique of the unsaturable trap model of radiation damage in metals

The unsaturable trap model, which attributes the increase of the electrical resistivity of fcc metals during electron irradiation in the temperature regime of Stage-II recovery to the trapping of Stage-I_E interstitials at impurity atoms, is shown to be in serious disagreement with the experiments, contrary to opposite statements in the literature. As shown recently, the predictions of the unsaturable trap model are independent of the dimensionality of the diffusion of the Stage-I_E interstitials. Previous attempts to rule out a one-dimensional migration of the Stage-I_E interstitials (and hence the two-interstitial model) on the basis of the alleged agreement of the unsaturable trap model with Stage-II damage curves are thus meaningless. On the contrary, it is demonstrated that the two-interstitial model accounts for minute details of the measured Stage-II damage curves in a natural way.     

Influence of the surface morphology on the melting of polymer crystals. I. Loops of random length and adjacent reentry

A polymer crystal with a noncrystalline surface layer formed by chain loops of different lengths is considered. It is assumed that the length of each loop can be changed by longitudinal diffusion of the molecule through the crystal lattice. From the condition that the free energy of the system is minimum, the loop length distribution and the average loop length as function of temperature are calculated. In contrast to the results for loops of equal length, for the present model, a substantial thickness of the noncrystalline surface layer and a broad melting range is obtained also for the case of adjacent reentry. In order to get this result one has to take into account that even an “ideal fold” consists of at least four rigidly arranged CH2 groups in energetically unfavored conformation.     

Boolean operations on rasterized shapes represented by chain codes using space filling curves

This paper introduces a new algorithm for Boolean operations on rasterized geometric shapes that are represented with chain codes. The algorithm works in three steps. Firstly, the chain code symbols are transformed in the Hilbert space, where the overlaid chain code symbols are recognised. After that, a suitable starting cell is determined. Finally, the walk-about through the sequence of the initial chain code symbols is performed to obtain the sequence of chain code symbols representing the shape of the required Boolean operation. The algorithm is demonstrated on Freeman chain code in four directions. The time and space complexity of the proposed algorithm is linear, which was proven theoretically and confirmed by experiments.     

A new method for the automated selection of the number of components for deconvolving overlapping chromatographic peaks

Mathematical deconvolution methods can separate co-eluting peaks in samples for which (chromatographic) separation fail. However, these methods often heavily rely on manual user-input and interpretation. This is not only time-consuming but also error-prone and automation is needed if such methods are to be applied in a routine manner.