载能原子沉积Au/Au(100)外延薄膜生长的计算机模拟

在分子动力学研究的基础上建立了载能原子的沉积动力学物理模型,并根据在局域环境下的表面原子扩散模型,通过运动学Monte Carlo方法研究了载能粒子沉积Au/Au(100)薄膜的初期生长过程,探讨了载能粒子沉积对薄膜生长的影响及其随基体温度的变化.通过计算机模拟发现：载能粒子沉积的Au/Au(100)薄膜生长仍然呈现层状生长-三维岛状生长-准二维层状.在薄膜生长初期,载能粒子的作用是促进表面原子的成核,增加基体表面的缺陷;在薄膜的生长阶段,载能粒子通过抑制三维岛的生长速率起着平滑薄膜表面形貌的作用.载能粒 关键词：     

沉积粒子能量对薄膜早期生长过程的影响

利用Monte Carlo(MC)模型研究了能量粒子对薄膜生长的初始阶段岛膜的形貌和岛的尺寸的影响,沉积粒子的能量范围为:0—0.7eV.在模型中考虑了原子沉积、吸附原子扩散和蒸发等过程,并详细考虑了临近和次临近原子的影响.结果表明,在所采用的参量范围内不同的基底温度情况下,能量粒子的影响有很大的区别.低基底温度情况下,沉积粒子强烈地影响着薄膜的生长过程中,岛膜的形貌、数量和尺寸随能量粒子的能量增加而有很大的变化.分析表明,这些变化都是由于能量粒子的介入使得表面吸附粒子的扩散能力增强所致 关键词： 薄膜生长 Monte Carlo方法 扩散     

非均一相互作用能对超薄膜生长影响的Monte Carlo模拟研究

利用Monte Carlo (MC)模拟技术研究了非均一的吸附原子与基底相互作用能在一定的生长条件下对超薄膜生长过程的影响.非均一相互作用能是由基底表面原子在垂直和水平方向上实际位置与理想晶格原子位置的偏差所造成.本文用高斯分布来表示这种非均一相互作用能.模拟结果表明:非均一相互作用能对超薄膜的生长过程及薄膜的形貌有显著的影响.这种影响同时受到生长条件的限制,在中等温度时相互作用能的非均一性对岛的个数、平均大小的影响最显著;温度的增加在一定程度上可抵御相互作用能的非均一性对薄膜生长的影响. 关键词： 薄膜生长 Monte Carlo 模拟 相互作用能     

扩散理论对RLA模型中交换作用的研究

以扩散理论为基础，建立以“基本微观过程” 为核心的新模型，引入交换比的概念，对存在表面活化剂时薄膜生长的微观过程进行Kinetic Monte Carlo模拟.模拟发现，活化层原子和沉积原子都会发生跨层间的扩散，跨层扩散主要是单个原子的扩散，层间扩散的原子数目随着温度的升高或沉积厚度的增加而增多.RLA模型中的“交换作用”只是若干个“基本微观过程”的组合，大多数交换不是位置的“完全交换”，交换比也并非恒为1. 关键词： 扩散理论 薄膜生长 交换作用 RLA     

六方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薄膜覆盖度以及入射粒子沉积速率之间的关系. 结果表明在基底温度为300K时，岛的形貌主要表现为分形生长，随着薄膜覆盖度的增加，岛的分形枝簇变大，岛的数目不断减少. 在同样的温度下，随着入射粒子沉积速率的增大，薄膜表面的形貌逐步由少数聚集型岛核分布状态向众多各自独立的离散型岛核分布状态过渡. 进一步研究得出，薄膜覆盖度和入射粒子沉积速率对粒子扩散能力的影响最终导致岛的形貌发生了改变.     

基底显微结构对薄膜生长影响的Monte Carlo模拟研究

利用Monte Carlo方法研究了基底显微结构对薄膜生长的影响. 对不同显微结构基底上薄膜生长的初始阶段岛的形貌和尺寸与薄膜覆盖度和入射粒子沉积速率之间的关系进行了模拟和分析. 模型中考虑了粒子沉积、吸附粒子扩散和蒸发等过程. 结果表明，基底显微结构对薄膜生长具有明显影响. 当沉积温度为300K、沉积速率为0.005ML/s（Monolayer/second，简称ML/s）、覆盖度为0.05ML时，四方基底上薄膜生长呈现凝聚生长. 随着覆盖度增加，岛的尺寸变大，岛的数目减少. 而对于六方基底，当覆盖度从0.05ML变化到0.25ML时，薄膜生长经历了一个从分散生长过渡到分形生长的过程. 无论是四方还是六方基底，随着沉积速率的增加，岛的形貌由少数聚集型岛核分布状态向众多各自独立的离散型岛核分布状态过渡.     

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     

扩散理论对RLA模型中交换作用的研究

以扩散理论为基础，建立以“基本微观过程” 为核心的新模型，引入交换比的概念，对存在表面活化剂时薄膜生长的微观过程进行Kinetic Monte Carlo模拟.模拟发现，活化层原子和沉积原子都会发生跨层间的扩散，跨层扩散主要是单个原子的扩散，层间扩散的原子数目随着温度的升高或沉积厚度的增加而增多.RLA模型中的“交换作用”只是若干个“基本微观过程”的组合，大多数交换不是位置的“完全交换”，交换比也并非恒为1.     

非均匀基底上三维薄膜生长的模拟研究

考虑原子在基底表面的扩散、沿岛周界的扩散和不同层间的扩散以及非均匀基底上表面吸附能分布的各向异性，建立起非均匀基底表面上原子扩散和三维薄膜生长的动力学蒙特卡罗模型.模拟得到在不同生长条件下出现的层状生长、岛状生长和混合生长三种生长模式和相应的多层薄膜生长形貌图.通过统计三维薄膜中原子在各层的分布，计算薄膜的表面粗糙度，得到薄膜生长模式与生长条件之间的关系. 关键词： 薄膜生长 非均匀基底 动力学蒙特卡罗模拟     

钙原子4p_(1/2,3/2)ng(J=3)自电离Rydberg光谱的研究

利用Monte Carlo(MC)方法模拟研究了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.结果表明当基底温度从200K变化到260K时,岛的形貌经历了一个从分散生长逐渐过渡到分形生长的过程,并且在较低温度(200K)下,随入射粒子剩余能量的增加,岛的形貌也经历了同样的变化过程.进一步研究证明,随着基底温度的升高或入射粒子剩余能量的增加,沉积粒子的扩散能力显著增强,从而使岛的形貌发生了改变.     

Kinetic pathways of diffusion and solid-state reactions in nanostructured thin films

Mass transport and solid-state reactions in nanocrystalline thin films are reviewed. It is illustrated that diffusion along different grain boundaries (GBs) can have important effects on the overall intermixing process between two pure films. These processes can be well characterized by a bimodal GB network, with different (fast and slow) diffusivities. First the atoms migrate along fast GBs and accumulate at the film surface. These accumulated atoms form a secondary diffusion source for back diffusion along slow boundaries. Thus the different GBs of the thin films can be gradually filled up with the diffusing atoms and composition depth profiles reflect the result of these processes. Similar processes can be observed in binary systems with intermetallic layers: instead of nucleation and growth of the reaction layer at the initial interface, the reaction takes place in the GBs and the amount of the product phase grows by the motion of its interfaces perpendicular to the GBs. Thus, the entire layer of the pure parent films can be consumed by this GB diffusion-induced solid-state reaction (GBDIREAC), and a fully homogeneous product layer can be obtained.     

等离子体CVD生长金刚石薄膜中衬底负偏压增强成核机制

 提出了近年来实验发现的在等离子体化学气相沉积（PCVD）金刚石薄膜中衬底负偏压增强成核效应的理论模型，给出了偏压增强成核效应与沉积参数诸如反应压强和碳源浓度等的关系，解释了在负偏压增大时，反应压强和碳源浓度的变化对成核增强强度的影响，并且讨论了阈值负偏压问题。本模型得到的理论结果与文献中的实验结果基本一致。     

EFFECT OF SMALL CLUSTER DIFFUSION DURING TWO-DIMENSIONAL THIN FILM GROWTH ON METAL SURFACE

The diffusion of small clusters such as dimers and trimers on metal surface and the growth of two-dimensional thin films are studied by Monte Carlo simulation, using realistic growth model and physical parameters. It is found that small cluster diffusion plays an important role in the process of thin film growth at not very low temperature. It affects not only the island density and the size of islands but also the critical value of saturation occurring during growth of thin films. The effect of small cluster diffusion depends on both the size of critical nucleus and the growth temperature. The simulation results also show that the larger the cluster allowed to diffuse, the easier the saturation that takes place, giving rise to the lower critical coverage of saturation occurring. It is suggested that the effect of small cluster diffusion should be included in establishing the growth models of thin films.     

CLUSTER NUCLEATION LIMITED BY GROWTH PATTERN COVERAGE IN THIN FILM PREPARATION FROM VAPOR

In the early stage of thin film preparation from vapor, growth patterns consisting of stable clusters will gradually cover almost the entire substrate surface. During this process, the density of single atoms is zero on growth patterns and the nucleation of clusters will proceed in the substrate parts uncovered by these patterns. The influence of growth pattern coverage on the nucleation of thin films has not been considered wholly in the classical theory of thin films. We will systematically study the influence of growth pattern coverage and give some correction formulas for the widely used classical theory of thin films. It was found that the classical nucleation rate is proportional to the square of the uncovered area. The corrected formulas are of particular importance in the dominant coverage case.     

改进的DLA方法模拟薄膜二维生长

对经典的DLA模型进行改进，研究了薄膜的二维生长过程.通过改变表征吸附原子在基底扩散 能力的参量D_T，D_C以及表征沉积速率的参量D_V，得到 了与实验一致的薄 膜分形生长模式和团状生长模式.分析了薄膜的形核阶段原子团的大小分布，以及不同条件 下原子团的数目和大小随覆盖度的变化. 关键词： DLA 薄膜生长 分形生长 团状生长     

Effect of Solvent Annealing on the Nano- and Micro-Structure of Block Copolymer Thin Film

The development of structure of symmetric polystyrene-b-poly(2 vinyl pyridine) (PS-PVP) thin film annealed under a neutral solvent vapor was investigated by atomic force microscopy and optical microscopy. Initially, spin cast film showed a micellar structure. With subsequent neutral solvent vapor treatment, a lamellar structure gradually developed. It was found that the structural evolution of the thin film was a strong function of the quantity of solvent diffused into the film. In addition, with an increase in swelling, the orientation of the lamellae changed from parallel to perpendicular. During solvent annealing, the solvent also induced dewetting via primary and secondary heterogeneous nucleation processes, depending on the quantity of solvent in the film. Secondary nucleation was independent of primary nucleation for lower solvent concentration. With higher amount of solvent, the solvent expedited secondary nucleation, and it occurred within the dewetted area caused by primary nucleation.     

MOCVD技术制备的ZnS:Mn电致发光薄膜结晶性及Mn2+分布

本文报导了用MOCVD技术制备的ZnS:Mn电致发光薄膜为立方晶相,结晶取向性好,颗粒大。从高倍率的扫描电镜拍摄的照片观察到薄膜的表面平滑。SIMS测量表明Mn2+在ZnS薄膜纵向分布均匀,但在两侧有起伏,可能的原因是在生长的初终阶段流量的突变使化合物的化学计量比偏离而产生位错,引起原子的局部堆积,并且由于初终阶段ZnS:Mn生长的衬底不同使原子堆积层厚度不同。     

In situ study of nanotemplate‐induced growth of lysozyme microcrystals by submicrometer GISAXS

Ultrasmall lysozyme microcrystals are grown by classical hanging‐drop vapor diffusion and by its modification using a homologous protein thin‐film template displaying long‐range order. The nucleation and growth mechanisms of lysozyme microcrystals are studied at the thin lysozyme film surface using a new in situµGISAXS (microbeam grazing‐incidence small‐angle X‐ray scattering) technique recently developed at the microfocus beamline of the ESRF in Grenoble, France. New insight on the nucleation and crystallization processes appear to emerge.