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1.
纳米粒子碰撞下的单晶硅表面非晶相变   总被引:2,自引:0,他引:2       下载免费PDF全文
段芳莉  王家序  雒建斌  温诗铸 《物理学报》2007,56(11):6552-6556
应用分子动力学模拟研究了在纳米粒子的碰撞作用下,单晶硅表面局部区域的物相转变和结构演变. 模拟表明在碰撞过程中,基体表面碰撞区域从初始的单晶体转变为熔融态,经历过冷液体状态之后凝固成为了非晶态. 模拟揭示的凝固转变温度与硅玻璃化温度很接近. 在颗粒反弹阶段,与发生的冷却过程和压力去除过程相一致,碰撞区域从瞬态的、高度无序、高度致密的过冷状态开始,经历了结构有序度的增加和向相对疏松状态的转变. 碰撞之后所得非晶硅的平均配位数为5.27,其中配位数5,6原子构成了碰撞区域原子总数的61.5%.  相似文献   

2.
张超  王永亮  颜超  张庆瑜 《物理学报》2006,55(6):2882-2891
采用嵌入原子方法的原子间相互作用势,通过分子动力学方法模拟了低能Pt原子与Cu,Ag,Au,Ni,Pd替位掺杂Pt(111)表面的相互作用过程,系统研究了替位原子对表面吸附原子产额、溅射产额和空位缺陷产额的影响规律,分析了低能沉积过程中沉积原子与基体表面的相互作用机理以及替位原子的作用及其影响规律.研究结果显示:替位原子的存在不仅影响着沉积能量较低时的表面吸附原子的产额与空间分布,而且对沉积能量较高时的低能表面溅射过程和基体表面空位的形成产生重要影响.替位原子导致的表面吸附原子产额、表面原子溅射以及空位形 关键词: 分子动力学 低能粒子 替位掺杂 表面原子产额 溅射 空位  相似文献   

3.
本文采用基于嵌入原子势的分子动力学方法模拟研究了不同尺寸Ti纳米粒子在熔化与凝结过程中的原子堆积结构变化.温度变化过程中对Ti纳米粒子中原子平均能量、对分布函数、键对和比热容的计算结果表明,粒子尺寸和温度变化方式对粒子的结构转变具有重要影响.小尺寸Ti粒子更易于形成二十面体构型.随着Ti纳米粒子粒径的增大,室温下粒子趋于保持初始密排六方的堆积结构.升温过程中,大粒径的纳米粒子内出现HCP向BCC的部分结构转变,导致HCP和BCC结构共存现象.大粒径粒子的熔化与体相材料相似,具有一个熔化温度.熔融粒子降温时,纳米粒子内部原子发生熔融态→BCC→HCP堆积结构的转变,且凝结温度较熔化温度滞后.该原子尺度的模拟提供了可用经典理论估算Ti粒子熔化所需能量的临界尺寸.  相似文献   

4.
采用分子动力学方法和F-S多体势函数,模拟研究纳米铜团簇常温下能量特征及其在升温直到熔化过程中的变化,确定了常温下纳米铜团簇的表面原子厚度和表面能,给出在不同温度下纳米铜团簇能量大小分布比例和能量的概率密度,细致描述了团簇升温过程团簇内部原子和表面原子之间不同的变化特征. 关键词: 铜团簇 分子动力学 能量特征 温度  相似文献   

5.
颜超  段军红  何兴道 《物理学报》2010,59(12):8807-8813
采用嵌入原子方法的原子间相互作用势,利用分子动力学方法模拟了六种贵金属原子(Ni,Pd,Pt,Cu,Ag,Au)分别在Pt(111)表面低能沉积的动力学过程.结果表明:随着入射能量从0.1eV升高到200eV,基体表面原子是按层迁移的,沉积过程对基体表面的影响和沉积原子在基体表层的作用均存在两个转变能量(ET1≈5eV,ET2≈70eV).当入射能量低于5eV时,基体表面几乎没有吸附原子和空位形成,沉积原子在基体表层几乎没有注入产生;当入射能量在5—70eV范围内时,沉积原子在基体表层有注入产生,其注入深度小于两个原子层,即为亚注入,此时吸附原子主要由基体表层原子形成,基体表面第三层以下没有空位形成;当入射能量高于70eV时,沉积原子的注入深度大于两个原子层,将会导致表面以下第三层形成空位,并且空位产额随入射能量的升高而急剧增加.基于分子动力学模拟的结果,对低能沉积作用下的薄膜生长以及最优沉积参数的选择进行了讨论.  相似文献   

6.
硅纳米颗粒在碳纳米管表面生长的分子动力学模拟   总被引:1,自引:0,他引:1       下载免费PDF全文
孟利军  张凯旺  钟建新 《物理学报》2007,56(2):1009-1013
采用分子动力学模拟方法研究了硅纳米颗粒在碳纳米管上的生长,并分析了这种复合材料的基本结构.研究表明,由于硅原子和碳纳米管之间的相互作用以及碳纳米管的巨大的表面曲率,硅原子在碳纳米管表面不是形成覆盖碳纳米管的二维薄膜,而是生成具有三维结构的硅纳米颗粒.小纳米颗粒的结构和无基底条件下生成的颗粒结构基本一致.对于大纳米颗粒,不同于无基底条件下形成的球状纳米晶体硅结构,硅纳米颗粒沿管轴方向伸长,其结构为类似于硅晶体的无定形网络结构. 关键词: 纳米颗粒 碳纳米管 硅 分子动力学模拟  相似文献   

7.
低能Pt原子与Pt(111)表面相互作用的分子动力学模拟   总被引:4,自引:0,他引:4       下载免费PDF全文
张超  吕海峰  张庆瑜 《物理学报》2002,51(10):2329-2334
利用分子动力学模拟方法详细研究了低能Pt原子与Pt(111)表面的相互作用所导致的表面吸附原子、溅射原子、表面空位的产生及分布规律,给出了表面吸附原子产额、溅射原子产额和表面空位产额随入射Pt原子能量的变化关系.模拟结果显示:溅射产额、表面吸附原子产额和表面空位产额随入射原子的能量的增加而增加,溅射原子、表面吸附原子的分布花样呈3度旋转对称性质;当入射粒子能量高于溅射阈值时,表面吸附原子主要是基体最表面原子的贡献,入射粒子直接成为表面吸附原子的概率很小.其主要原因是:当入射粒子能量高于溅射能量阈值时,入射 关键词: 分子动力学 低能粒子 表面原子产额 空位缺陷 溅射  相似文献   

8.
钱泽宇  张林 《物理学报》2015,64(24):243103-243103
采用基于嵌入原子方法的分子动力学方法模拟了附着于TiAl合金(001)面的TiAl合金纳米粒子在不同温度下的原子堆积结构演变. 在模拟中, 熔融态(1500 K)的纳米粒子先被放置在温度分别为1100, 1000, 900, …, 200和100 K的基体(001)面, 随后急冷降温至基体温度. 通过逐层分析粒子内和基体表面的原子排列情况, 发现温度主要影响粒子内的原子堆积结构. 当基体温度很高时, 粒子内除了靠近基体的几个原子层外, 其他区域内均未形成有序的原子堆积结构. 随基体温度降低, 粒子内大部分原子逐渐形成了有序的原子堆积结构, 且粒子内出现了一个以基体(001)晶面为底面、以基体[101], [101], [011], [011]晶向为轴的近四棱锥形内区域, 此区域内外的原子均呈有序排列, 但原子面的取向不同, 因而形成了明显的界面. 随基体温度进一步降低, 这个内区域仍然存在但其体积不断减小, 同时在纳米粒子顶部有越来越多的原子再次呈现无序排列, 使此内区域愈加难以辨别.  相似文献   

9.
α-Fe裂纹的分子动力学研究   总被引:4,自引:0,他引:4       下载免费PDF全文
曹莉霞  王崇愚 《物理学报》2007,56(1):413-422
通过分子动力学方法,模拟了α-Fe裂纹的单轴拉伸实验中的形变过程.研究了不同晶体取向裂纹的形变特点和断裂机理,观察到各种形变现象,如位错形核和发射,位错运动,堆垛层错或孪晶的形成,纳米空洞的形成与连接等.计算结果表明,裂纹扩展是塑性过程和弹性过程相结合的过程,其中塑性过程表现为由裂尖发射的位错导致的原子切变行为,而弹性过程的发生则是由无位错区中的原子断键所导致.同时还研究了α-Fe裂纹的形变特点和断裂机理与温度场和应力场的依赖关系.  相似文献   

10.
用分子动力学模拟的方法和Tersoff多体势函数对以一定能量入射的C 60在石墨(0001)表面以及硅(111)表面碰撞的过程进行模拟研究.结果发现:碰撞过程是高度非弹性的,在弹回过程中,C60分子质心的运动可被看作是在准谐势下的运动 .C60以240 eV初始能量入射到石墨表面时,C60分子有严重的扭曲,最终将平铺在石墨表面形成薄膜;C60分子以30 eV初始动能入射到石墨表面时,将保持完好球形沉积在石墨表面;C60分子以60 eV的初始动能碰撞硅(111)表面时,C60分子最终沉积在硅表面,碰撞过程中C60分子有形变.  相似文献   

11.
The process of amorphous silica clusters impact on a crystal silicon substrate is studied by molecular dynamics simulation, focusing on the energy transfer between clusters and the substrate under different impact conditions such as cluster size, impact velocity, and incidence angle. The impact process is divided into cluster deformation stage, cluster resilience stage, and cluster rebound stage according to the courses of energy change during the impact process. The simulation elucidates that the time of impact process of every cluster is only related to cluster size and is independent of impact velocity and incidence angle. The translational energy loss of the cluster and the potential energy increment of the substrate during cluster deformation stage, and the dissipation energy of system are independent of cluster size under the same impact energy and incidence angle. And the translational energy loss of the cluster during cluster rebound stage changes from energy absorption to energy release after the incidence angle becomes more than 60°. The rotational energy of the cluster may be omitted when the incidence angle is less than 15°. The ratios of the rotational energy increment of the cluster, the kinetic energy increment, and the potential energy increment of the substrate to the translational energy loss of the cluster are obviously influenced by impact conditions. And the ratios of the increment of the other categories of energy to the translational energy loss of the cluster are not sensitive to impact conditions.  相似文献   

12.
The fate of clusters emitted onto a substrate falls into several categories including repulsion, soft landing, migration, and explosion, depending on the interaction between the cluster and the substrate. This dynamic behavior of the clusters controls thin-film formation processes from clusters such as cluster ion beam deposition and chemical vapor deposition. Here we describe the collision processes of both Al and Au clusters with a kinetic energy of 0.56 eV/atom onto an amorphous SiO2 substrate studied by molecular dynamics simulation, focusing on the dissipation of translational kinetic energy during the collision process. The simulation elucidated that the activation of thermal vibrational energy of the substrate promoted the sticking of the colliding clusters on the substrate. This result suggests that the dissipation of the translational kinetic energy of the colliding cluster is one of the factors that determine the structure formed on a substrate from vapor phase.  相似文献   

13.
Titanium carbide formation by the solid–solid reaction on the surface of Ti nanoparticles was studied in situ using a high-resolution transmission electron microscope with a heating stage. The cross-sectional image of the Ti surface was clearly observed. Vacuum-deposited carbon covered the whole the surface of Ti nanoparticles in spite of the partly evaporation on the nanoparticle surface. The diffusion of the carbon atoms inside the Ti nanoparticles depended on the size of the nanoparticles. When the Ti nanoparticle diameter was less than 30 nm, carbon atoms diffused into the Ti nanoparticle and formed TiC. The superstructure of the Ti nanoparticles was observed, which revealed the growth process of TiC to be the diffusion of carbon atoms. For Ti nanoparticles with diameter larger than 30 nm it was observed that diffusion of Ti atoms into the carbon layer was dominant, which resulted in formation of TiC in the carbon layer at the surface of Ti nanoparticles.  相似文献   

14.
The purpose of this study is to investigate the behavior of copper cluster atoms bombarding a substrate using molecule dynamics based on tight-binding second moment approximation (TB-SMA) potential. The simulated results show that a crater on the substrate surface was created by the impact of the clusters. The variations of kinetic energy of cluster bombardments can be divided into three stages. At the initial impact level, the kinetic energies of the clusters and the substrate were constant. Then, the system went into a sluggish stage of energy variation, in which the kinetic energy of the clusters reduced. In the final stage, the kinetic energy of the system became stable. The high slip vector region around the crater had a disorder damage zone. The symmetry-like cross-slip occurred beneath the top layer of the substrate along the 〈1 1 0〉 orientations. The spreading index, temperature, and potential functions that affect the bombardments are also discussed.  相似文献   

15.
聚乙烯/银纳米颗粒复合物的分子动力学模拟研究   总被引:1,自引:0,他引:1       下载免费PDF全文
李琳  王暄  孙伟峰  雷清泉 《物理学报》2013,62(10):106201-106201
通过分子动力学模拟对聚乙烯/银纳米颗粒复合物的结构、极化率和红外光谱、热力学性质、力学特性进行计算, 分析其随模拟温度和银颗粒尺寸的变化规律. 模拟结果表明: 聚乙烯/银纳米颗粒复合物为各向同性的无定形结构, 温度升高可提高银纳米颗粒的分散均匀性; 银纳米颗粒表面多个原子层呈现无定形状态, 并在银颗粒和聚乙烯基体的界面形成电极化层, 界面区域随颗粒尺寸和温度的增加分别减小和增加; 与聚乙烯体系相比, 聚乙烯/银纳米颗粒复合物的极化率高很多, 且随温度的升高和银颗粒尺寸的减小而增大; 银颗粒尺寸直接影响界面电偶极矩的强度和振动频率, 红外光谱峰强度和峰位随颗粒尺寸发生变化; 聚乙烯/银纳米颗粒复合物具有比聚乙烯体系更高的等容热容和与聚乙烯体系相反的负值热压力系数, 热容随颗粒尺寸的变化较小, 但随温度的升高而明显减小, 具有显著的温度效应; 热压力系数随温度的变化较小, 但随颗粒尺寸的增加而减小, 具有明显的尺度效应, 温度稳定性更好; 聚乙烯/银纳米颗粒复合物的力学特性表现出各向同性材料的弹性常数张量, 具有比聚乙烯体系更高的杨氏模量和泊松比, 并且都随温度的升高和银颗粒尺寸的增大而减小, 加入银纳米颗粒可有效改善聚乙烯的力学性质. 关键词: 分子动力学模拟 聚合物纳米复合物 纳米颗粒  相似文献   

16.
Variations in the structure and kinetic properties of vitreous and amorphous Si400 nanoparticles upon heating from 300 to 1700 K are studied by molecular dynamics. The nanoparticle density increases with temperature and approaches the density of bulk solid silicon. A transition from a unimodal to a bimodal distribution of bond lengths is observed upon heating. This transition is more pronounced in the case of the vitreous nanoparticle. The average bond length in the amorphous nanoparticle is, as a rule, larger than that in the vitreous one, and the average number of bonds per atom is lower than that in the vitreous nanoparticle for nearly all studied temperatures. Negative values of the excess potential energy correspond to middle concentric layers of nanoparticles. Liquid layers form in the surface region of nanoparticles in the vicinity of the melting transition. A kinetic test indicating the beginning of nanoparticle melting is formulated.  相似文献   

17.
Fully amorphous Ni-P layer electrodeposited onto a Cu plate was subjected to severe plastic deformation using surface mechanical attrition treatment in a high energy SPEX 8000 shaker mill. Two series of experiments using different milling conditions (series I: 20 6.35-mm balls; series II: 100 1.59-mm balls) were carried out to explore the mechanism of the process and to investigate the structure of the developed coatings. The evolution of the microstructure and mechanical properties of the Ni-P layer after the deformation process was studied by x-ray diffraction, scanning electronmicroscopy and hardness measurements. We demonstrate that the different mechanical treatments controllably influence the mechanical behavior of the Ni-P metallic glass coating. When the vial of the mill is loaded with larger balls, deformation-induced Ni3P compound particles form in the amorphous matrix resulting in a hard (HV = 17 GPa) but non-uniform coating. In the case of milling with many small balls, the increase in the surface hardness is considerably lower (7 GPa) as a consequence of reduced impact energy.  相似文献   

18.
We numerically examine the mechanisms involved in nanoparticle formation by laser ablation of metallic targets in vacuum and in liquid. We consider the very early ablation stage providing initial conditions for much longer plume expansion processes. In the case of ultrashort laser ablation, the initial population of primary nanoparticles is formed at this stage. When a liquid is present, the dynamics of the laser plume expansion differs from that in vacuum. Low compressibility of the ambient liquid results in strong confinement conditions. As a result, ablation threshold rises drastically, the ablated material is compressed, part of it becomes supersaturated and the backscattered material additionally heats the target. The extension of a molten layer leads to the additional ablation at a later stage also favoring nanoparticle formation. The obtained results thus explain recent experimental findings and help to predict the role of the experimental parameters. The performed analysis indicates ways of a control over nanoparticle synthesis.  相似文献   

19.
At what characteristic length scale does classical continuum elasticity cease to accurately describe small deformation mechanical behavior? The two dominant physical mechanisms that lead to size dependency of elastic behavior at the nanoscale are surface energy effects and nonlocal interactions. The latter arises due to the discrete structure of matter and the fluctuations in the interatomic forces that are smeared out within the phenomenological elastic modulus at coarser sizes. While surface energy effects have been well characterized in the literature, little is known about the length scales at which nonlocal effects manifest for different materials. Using a combination of empirical molecular dynamics and lattice dynamics (empirical and ab initio), we provide estimates of nonlocal elasticity length scales for various classes of materials: semiconductors, metals, amorphous solids, and polymers.  相似文献   

20.
In this work the impact of single discharge pulses in air on single-crystalline, p-type silicon having a low bulk resistivity of 0.009-0.012 Ω cm is investigated. Compared to platinum specimens, the craters in silicon have lateral dimensions which are about one order of magnitude larger despite comparable values for the melting point and the melting energy. This finding is attributed to the substantially higher bulk resistivity of silicon leading a higher energy input into the substrate when spark loaded. The energy generated by joule heating is, however, distributed across a larger area due to a current spreading effect. To study the impact of different surface properties on the sparking behaviour, the crater formation on the silicon substrate is investigated applying coatings with different material properties, such as sputter-deposited aluminium layers and thermally-grown silicon dioxide. In general, the crater characteristics formed on unmodified silicon is not influenced when a thin aluminium layer of 24 nm is deposited. At higher film thickness above 170 nm, the sparking energy is almost completely absorbed in the top layer with low influence on the underlying silicon substrate. In the case of a dielectric top layer with a thickness of 155 nm, the formation of many small distinct craters is supported in contrast to a 500 nm-thick SiO2 film layer where the generation of a single crater with a large area is energetically favoured. A surface roughness of several nm on the silicon probes has no measurable effect on crater formation when compared to an original surface characteristic with values in the sub-nm range.  相似文献   

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