Defect-induced dimer pinning on the Si(0 0 1) surface

Room-temperature STM images frequently show regions of antisymmetric dimer ordering surrounding certain types of defect on the Si(0 0 1) surface. While it has been generally believed that any defect asymmetric with respect to the dimer row would induce this dimer pinning effect, recent experimental results have shown that this is not the case. We present a model, based on a nearest-neighbour Ising treatment of the surface, which allows the extent of pinning caused by a dimer to be predicted from ab initio calculations. We use this model to predict the pinning extent for three phosphorus-containing structures important in a proposed silicon-based quantum computer fabrication scheme, and identify one of these asymmetric features as causing no appreciable pinning. In addition, we use ab initio calculations to identify the effects governing the interaction between neighbouring dimers.     

碘化汞材料固有空间分辨的蒙特卡罗模拟研究

采用蒙特卡罗方法模拟了直接转换X射线探测材料HgI2在医用X射线范围的固有空间分辨性能,模拟基于最新版本的EGSnrc模拟软件的用户代码DOSRZnrc,模拟了HgI2材料对无限小锥束入射X射线的调制传递函数(MTF)。考虑到荧光光子和散射光子重吸收,高速电子射程扩展以及离轴X射线入射对空间分辨力的影响,把模拟结果和文献解析方法获得的结果做了对比,两者符合较好。模拟结果表明,初级高速电子射程和入射角度对材料固有空间分辨力影响很大,材料分辨对入射X光子能量很敏感,高能时分辨力特性急剧变差,而对材料厚度很不敏感。相对于非晶硒(α-Se),HgI2材料具有更好的固有空间分辨力,尤其在50 keV能量以上时。在fMTF=0.5时,能量为20 keV,50 keV和100 keV的X射线入射,HgI2和非晶Se固有空间分辨力分别为390 lp/mm,170lp/mm,52 lp/mm和390 lp/mm,80 lp/mm,22 lp/mm。     

Ordered growth of nanodots on a pre-structured metallic template: Au/N/Cu(0 0 1)

We have studied by Spot Profile Analysis Low Energy Electron Diffraction (SPA-LEED) the growth of gold particles on the N/Cu(0 0 1) self-organized surface. This template consists of nitrogen islands separated by bare Cu lines and forming a regular 2D array of period 5 nm. When Au is evaporated onto this surface, it mainly grows at the intersections between the Cu lines. The islands organization reproduces then the substrate 2D ordering.However, if the substrate temperature is too low, islands form everywhere. On the contrary, if the substrate temperature is too high, some nucleation sites are empty. By following the intensity of the diffraction satellites during the growth, we have observed that the ordering of the Au particles is optimum when the substrate temperature is between 210 and 290 K. Using both an analytical treatment based on the rate equations and kinetic Monte-Carlo simulations, we have determined the activation energy for the diffusion process and the energy of the traps.     

Evaluation of measurement uncertainty in analytical assays by means of Monte-Carlo simulation

The main limitations of the Guide to the expression of Uncertainty Measurement (GUM) approach for evaluating the measurement uncertainty of analytical assays are presented and explained. The advantages of using Monte-Carlo simulation against the GUM approach are outlined and discussed and the principle of propagation of distributions is explained. The procedure of Monte-Carlo analysis is illustrated by two case studies. A first simple example quoted from the EURACHEM Guide and dealing with the preparation of a calibration standard is used to present the technique with detail in a step-by-step way. In this case the results obtained by both approaches are very similar. A second example deals with the calibration of mass according to a strong non-linear model. In this case, the Monte-Carlo analysis leads to better results.     

Ion-beam mixing of Co-Si and Co-SiO2: A comparison between Monte Carlo simulations and experiments

Abstract

The reaction of thin Co films with Si and SiO₂ during ion-beam mixing with As and Ge was studied. Fluences and energies used were varied between 2-10¹⁴ and 5-10¹⁵ cm^?2, and 15 and 200 keV, respectively. Concentration profiles of As, Ge, and Co were measured by SIMS; cross-sectional TEM-analysis was applied in order to investigate the metal-silicon interface. By comparing theoretical and experimental profiles, it was possible to separate ballistic effects from thermal processes in the Co-Si system. All theoretical profiles were calculated using the dynamic Monte-Carlo simulation program T-DYN. In case of Co-SiO₂ interaction, it could be shown that the Co distribution in the oxide was only caused by recoil implantation and not by diffusion processes or reactions.     

Coupling Deterministic and Stochastic Simulation to Model the Polymeric Microstructure of LDPE

Summary: Simulation based process development of new LDPE grades often requires a deep insight into the exact microstructure of individual macromolecules. Therefore, we developed an approach, which combines the advantages of the deterministic (low computational time and high accuracy) and stochastic simulation (individual macromolecules with distinct microstructure). The approach can be used for the modeling of continuously driven autoclave and tubular reactors. First results visualize the random conformation of a distinct macromolecule as well as the resulting contraction factor.     

遮光罩内壁蜂窝结构单元的双向反射特性

内壁蜂窝结构是决定遮光罩杂散光抑制性能的主要因素,掌握其各向异性辐射传输特性对遮光罩的杂散光分析和优化设计具有重要意义.针对蜂窝结构单元,建立辐射传输模型,导出了表面双向反射分布函数的离散表达式;通过蒙特卡罗法模拟蜂窝结构单元的辐射传输过程,分析了几何参量和涂层反射率对等效面反射特性的影响;根据模拟所得双向反射分布函数数据库,建立了用于遮光罩杂散光分析的蜂窝结构等效面的反射特性概率模型.分析结果表明,蜂窝结构对杂散光呈现很强的后向散射特征,等效面的反射特性概率模型与直接模拟结果符合很好,可用于遮光罩杂散光分析和设计.     

Electronic Excitation Energy Migration in Partly Ordered Polymeric Films

Multistep intermolecular energy migration between elongated fluorophores (carbocyanines) in uniaxially oriented polymer films is studied based on fluorescence depolarization and Monte-Carlo simulations. Contrary to disordered systems it is found experimentally that the concentration depolarization of fluorescence in uniaxially oriented films is extremely weak despite effective energy migration. Based on the concentration depolarization experiment in the ordered matrix it is possible to estimate the angle between absorption and fluorescence transition moments of carbocyanines. The values of that angle are very close to those obtained from other methods.     

Principle of corresponding states for hard polyhedron fluids

ABSTRACT

We introduce an equation of state for hard polyhedra and validate our new theory with simulations performed for 22 different shapes spanning a range of particle anisotropy. The derived expression not only shows excellent agreement with simulations but also exhibits ‘corresponding states’-like behaviour across shape space, allowing for a systematic reduction of thermodynamic properties onto a single master curve. Additionally, we propose a scaling-type argument for predicting the order–disorder transition packing fraction for hard polyhedron fluids that accurately captures the observed transitions in simulations. Our works suggest that hard-polyhedron systems can be thought of as perturbations about a hard-sphere where corrections in the principle axes of inertia and excess volume account for differences in relative orientation between neighbouring particles and each polyhedron's intrinsic asphericity, respectively. Additionally, our theory greatly benefits from requiring only knowledge of the inherent geometry for a polyhedron of interest with no necessary fitting parameters and thus provides a good heuristic rule of thumb for targeting relevant regions of simulation interest for novel systems of hard polyhedra.     

Configurational phase transition in AuxCu1−x nano-alloy: first principle and Monte-Carlo calculations

We report on the calculation of phase transition in the configurational state (i.e. atomic arrangement) of Au_xCu_1?x nanoparticle (or nano-alloy). The cluster expansion, represented by the formation energies of several atomic configurations, has been determined from full potential, linearized augmented-plane-wave first-principle calculation. The cluster expansion was then used as a Hamiltonian for the Monte-Carlo calculation of the phase transition between the configurational ground states (gs). Clear observation of plateau structures, associated with the calculated ‘gs’, in the plane of the composition (x) versus the chemical potential, have been observed at low temperatures <100?K. The plateaus smeared out at higher temperatures, giving rise to the order–disorder transition as the temperature rises. The critical temperature for this transition was estimated at 100?K, agreeing with the reported trend of the transition temperature with the nano-alloy size. Our results are thus relevant to applications concerning deposition of dispersed (i.e. well separated) nano-alloys.