平面团簇稳定结构的蒙特卡罗树搜索

以平面团簇为例提出了一种结合结构识别和蒙特卡罗树技术搜索稳定结构的新方法.体系原子之间的相互作用由两类模型势能函数来描述:Lennard-Jones二体势函数与基于Lennard-Jones势的三体势函数.考虑可能的三角晶格碎片作为候选结构,引入编号策略对结构进行快速识别,并运用蒙特卡罗树搜索研究稳定结构随着原子数增大的演化过程;对于能量较低的候选结构,进一步采取局域优化来获得对应体系的稳定结构.计算表明,Lennard-Jones二体势函数对应的三角晶格团簇更稳定;在特定的参数下,三体势函数对应的六角晶格团簇更稳定.结合结构识别和蒙特卡罗树搜索可以对候选结构空间进行高效扫描,在较短时间内更容易搜索到稳定的团簇结构,并可以与第一原理计算结合实现材料的结构预测.     

薄膜外延生长的计算机模拟

以Cu膜为例，用Monte-Carlo算法模拟了薄膜生长的随机过程，并提出了更加完善的模型.在合理选择原子间相互作用计算方法的基础上，考虑了原子的吸附、在生长表面的迁移及迁移所引起的近邻原子连带效应、从生长表面的脱附等过程.模拟计算了薄膜的早期成核情况以及表面粗糙度和相对密度.结果表明，随着衬底温度的升高或入射率的降低，沉积在衬底上的原子逐步由离散型分布向聚集状态过渡形成一些岛核，并且逐步由二维岛核向三维岛核过渡.在一定的原子入射率下，存在三个优化温度，成核率最高时的最大成核温度Tn、薄膜的表面粗糙度最低 关键词： Monte-Carlo算法 计算机模拟 薄膜生长     

Water mist attenuates guided laser based on Monte Carlo method

The round-trip attenuating process of lasers used for guiding in artificial water mists is studied with the Monte-Carlo method. A new way for confirming the scattering directions of photons is established based on calculating Mie cumulative probability distribution function of the polydisperse mist and user defined function fitting by Matlab. Two Monte-Carlo methods for photons tracking are mentioned and their efficiencies are discussed and balanced in this paper. A conclusion is come to that the Wight method is evidently more efficiency than the Event method, and the former is adopted in this paper. The radiuses of frequently-used water mists are usually in the range of 10¹–10² μm which are found to be suited to attenuate the 10.6 μm laser and can be used for laser stealth. But the effect is worse for 1.06 μm laser.     

不同晶格基底上薄膜生长的Monte Carlo模拟研究

利用Monte Carlo(MC)方法模拟研究了四方和六方晶格基底上薄膜生长的初始阶段岛的形貌和岛的尺寸与基底温度和入射粒子剩余能量之间的关系.模型中考虑了粒子的沉积、吸附粒子的扩散和蒸发等过程.结果表明,基底晶格结构对薄膜生长具有明显影响.当基底温度为300K、入射粒子剩余能量为0时,四方晶格基底上薄膜的生长已经呈现明显的凝聚生长,随着基底温度或入射粒子剩余能量的增加,岛的数目变少、岛的平均尺寸变大.对于六方晶格基底,当入射粒子剩余能量为0、温度从300 K升高到350 K时,岛的形貌从分散生长向分形生长转变;当基底温度为300 K、入射粒子剩余射能量从0上升到0.05 eV时,岛由分散生长向分形生长转变.     

航天光学遥感器像移速度矢计算数学模型

随着地面影像分辨力愈来愈高的要求,航天光学遥感器实时精确补偿摄影时地物产生的像移,已成为必需解决的关键技术之一。论述了航天光学遥感器在对星下点摄影时,通过建立从地面景物到像面的七个坐标系,进行14次线性变换,获得了具有15个参量的像面位置方程、像面速度方程,推导出像面上像移速度矢的计算公式,对影响像移速度矢的11个参量进行误差分配,以及应用蒙特卡罗法(统计试验法)进行误差综合。该理论方法已得到了实际应用,从获得的遥感图像达到的分辨力、奈奎斯特(Nyquist)频率处的传递函数、信噪比和平均灰度层次均充分证明了该研究结果的正确性。     

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.     

1+1维Wolf-Villain模型奇异标度行为的数值模拟

采用Kinetic Monte Carlo(KMC)方法对描述分子束外延生长(MBE)的1+1维Wolf-Villain模型进行大尺寸和长生长时间的数值模拟研究,以消除渡越行为的影响.计算得到整体和局域标度指数.结果显示,在所模拟的空间和时间尺度范围内,1+1维Wolf-Villain模型仍呈现出固有奇异标度行为.这一结论与López等人最近的理论分析结果不一致.     

DSM-LPDF两相湍流模型及旋流两相流动的模拟

本文由流体－颗粒速度的拉氏联合概率密度函数（ＰＤＦ）输运方程出发,用Ｓｉｍｏｎｉｎ建议的Ｌａｎｇｅｖｉｎ模型封闭颗粒所遇到流体瞬时速度的条件期望项,并用Ｍｏｎｔｅ Ｃａｒｌｏ方法直接求解 ＰＤＦ输运方程,将其和求解流体雷诺应力方程模型的有限差分方法结合,建立了雷诺应力－拉氏ＰＤＦ（ＤＳＭ－ＬＰＤＦ,简称ＤＬ）两相湍流模型．用此模型模拟了旋流数为０．４７的突扩旋流气粒两相流动,并与文献中ＰＤＰＡ实验和用类似于单相流动湍流模型封闭方法的时平均统一二阶矩（ＵＳＭ）模型的预报进行了对比．     

Monte Carlo transport of electrons and positrons through thin foils

In measurements on electrons traversing matter it is important to know the transmission through that medium, their path-lengths and their angular distribution through matter. This allows one to seek improvement in techniques which employ electrons, including medical applications and materials irradiation. This work presents a simulation of the transport of beams of electrons and positrons through thin foils using an analog Monte Carlo code that simulates in a detailed way every electron movement or interaction in matter. As those particles penetrate thin absorbers, it has been assumed that they interact with matter only through elastic scattering, with negligible energy loss. This type of interaction has been described quite precisely because its angular form influences very much the angular distribution of electrons and positrons in matter. With this code it has been calculated that the number of particles, with energies between 100 and 3000 keV, which are transmitted through different media of various thicknesses as well as their angular distributions, show good agreement with the experimental data. The discrepancies are less than 5% for thicknesses lower than about 30% of the corresponding range in the tested material. As elastic scattering is very anisotropic, its angular distribution resembles a collimated incident beam for very thin foils, becoming slowly more isotropic when absorber thickness is increased.     

Kr对HF(X1Σ+)基频和泛频的影响

运用Monte-Carlo轨迹法研究了Kr(1Sg)+HF(X1Σ+;ν=1,2,3;J=4)→Kr(1Sg)+HF(X1Σ+,ν',J')的碰撞过程,从而分析Kr原子对HF基频和泛频的影响。研究表明：在初始相对平动能Et≤251.0kJ/mol时,Kr原子能够减少产生基频的粒子数反转,增加产生泛频特别是ν'=2能级的粒子数反转,并且,Kr原子有较强的弛豫高转动态（J'≥4）的能力,因此,Kr原子对HF泛频激光在提高光强和增强大气传输能力方面均有 较大的改善。