超细Pt纳米线结构和熔化行为的分子动力学模拟研究

基于EAM原子嵌入势, 对临界尺寸下的自由Pt纳米线的奇异结构和熔化行为进行分子动力学模拟. 模拟结果显示, 超细Pt纳米线的熔点随径向尺寸和结构的不同而发生明显改变; 引入林德曼因子, 令其临界值为0.03, 以此得到对应熔点值大小与通过势能-温度变化曲线找出的一致, 又比较了纳米线各层粒子平均林德曼指数的大小, 对各层纳米结构的热稳定性进行定量标度; 综合分析发现螺旋结构纳米线的熔化从内核开始, 而多边形结构的纳米线的熔化从外壳层开始.     

铂纳米晶在升温过程中结构演化与熔化特征的原子级模拟研究

采用分子动力学方法结合量子修正Sutton-Chen型多体力场,对由{100}面和{111}面构成的十四面体Pt纳米晶在升温过程中的热稳定性和熔化机制进行了计算机模拟研究,并引入统计半径和Lindemann指数来分析它的结构和形状演化过程. 结果表明：该纳米晶在1500 K时形状开始发生变化,并在1700 K时转变为球形. 铂纳米晶粒在1500 K时开始出现表面预熔,在1650 K时表面完全熔化并开始向内部传播,最终在1730 K时整体熔化为液态粒子. 表面预熔的出现对形状转变的发生是有利的. 关键词： 纳米晶 结构 熔化 分子动力学     

[110]Au纳米线在加温过程中结构与热稳定性的原子级模拟研究

采用分子动力学方法结合量子修正Sutton-Chen型多体力场,对[110]Au纳米线在升温过程中的结构与热稳定性进行了研究,并引入Lindemann指数和最小半径来研究它的熔化机理和形状演化.结果表明:纳米线在预熔之前,局部区域发生了由fcc到hcp的结构转变.纳米线的预熔首先出现表面上,然后向内部传播,最后才完全熔化为液态结构.纳米线在完全熔化后才开始出现径缩,并最终断裂成为球形纳米团簇.     

碳纳米管-硅纳米线复合结构的形成和热稳定性

通过分子动力学方法模拟了在碳纳米管内填充一定数目的半导体元素硅形成碳纳米管-硅纳米线复合结构的过程,并采用Lindemann指数研究了这种复合结构的热稳定性．计算结果表明,当考虑碳纳米管和硅纳米线轴向方向的周期性边界条件之后,在C（13,0）和C （14,0）碳纳米管内能够形成亚稳结构的硅纳米线Si₁₆NW和Si₂₀NW,从而获得一种碳纳米管-硅纳米线的新型复合结构．通过计算这种复合结构的Lindemann指数,可以看到由于碳纳米管的保护作用,碳纳米管包裹的硅纳 关键词： 复合结构 纳米线 碳纳米管 分子动力学     

碳纳米管包裹的硅纳米线复合结构的热稳定性研究

采用经典分子动力学方法模拟一定直径[111]晶向的硅纳米线填充不同扶手椅型单壁碳纳米管复合结构的加热过程, 通过可视化和能量分析的方法判断复合结构中硅纳米线和碳纳米管的热稳定性. 通过讨论碳纳米管的空间限制作用和分子间相互作用力的关系, 对碳纳米管和硅纳米线的热稳定性变化进行初步解释. 研究发现碳纳米管中硅纳米线的热稳定性和碳纳米管的直径关系密切: 当管径较小时, 硅纳米线的热稳定性有所提高, 当管径增大到一定大小时, 硅纳米线的热稳定性会突然显著地下降, 直到硅纳米线与管壁不存在分子间相互作用力, 硅纳米线的热稳定性才会恢复. 而硅纳米线填充到碳纳米管中对碳纳米管的热稳定性有着明显的降低作用.     

Au-Pd共晶纳米粒子熔化行为的分子动力学研究

采用分子动力学方法结合嵌入原子势, 对Au-Pd共晶纳米粒子的热稳定性进行了模拟研究. 计算结果表明: Au-Pd纳米粒子的熔点明显高于Au单质纳米粒子而低于Pd纳米粒子. 通过计算Lindemann指数发现Au-Pd共晶纳米粒子中的Au原子首先熔化, 然后带动Pd原子的熔化; 熔化所经历的温度区间明显要宽于单质纳米粒子.     

Pt-Au核-壳结构纳米粒子热稳定性的分子动力学研究

采用分子动力学方法结合嵌入原子势, 对Pt-Au核-壳纳米粒子的热稳定性进行了研究. 计算结果表明: Pt-Au纳米粒子的熔点明显高于Au纳米粒子而低于Pt纳米粒子. 通过计算Lindemann指数发现: 壳层中的Au首先熔化, 然后逐渐向内部扩展, 最终导致核中的Pt完全熔化; 熔化所经历的温度区间明显宽于单质纳米粒子, 而且该熔化过程呈现典型的两阶段熔化特征; 在两次熔化之间, 存在着固(核)液(壳)共存的结构. 关键词： 纳米粒子 熔化 分子动力学     

Y掺杂Si纳米线的光致发光特性

以n型单晶Si(111)为衬底,利用Au作为催化剂,在温度、N₂流量和生长时间分别为1 100 ℃,1.5 L·min-1和60 min的条件下,基于固-液-固生长机制,生长了直径为60～80 nm、长度为数十微米的高密度Si纳米线。随后,以Y₂O₃粉末为掺杂源,采用高温扩散方法对Si纳米线进行了钇(Y)掺杂。利用扫描电子显微镜、X射线衍射仪和荧光分光光度计对不同掺杂温度(900～1 200 ℃)、掺杂时间(15～60 min)和N₂流量(0～400 sccm)等工艺条件下制备的Y掺杂Si纳米线的形貌、成分、结晶取向以及激发光谱和发射光谱特性进行了详细的测量和表征。结果表明,在掺杂温度为1 100 ℃,N₂流量为200 sccm、掺杂时间为30 min和激发波长为214 nm时,Y掺杂Si纳米线样品表现出较好的发光特性。样品分别在470～500和560～600 nm范围内出现了两条发光谱带。560～600 nm的发光带由两个发光峰组成,峰位分别为573.6和583.8 nm,通过结构分析可以推测,这两个发光峰是由Y3+在Si纳米线的带隙中引入的杂质能级引起的。而470～500 nm较宽的发光带同样来源于Y离子在Si纳米线带隙中引入的与非晶SiO_x壳层中氧空位能级十分接近的杂质能级。     

STM and LEED observations of erbium silicide nanostructures grown on Si(1 0 0) surface: atomic-scale understandings

In this work, erbium silicide is grown on the Si(1 0 0) surface by depositing Er onto the substrate and annealing at 600–700 °C. Many nanowires of Er silicide are formed with lengths in the range 10–100 nm. The formation and evolution of this nanostructure are investigated at atomic scale directly with scanning tunneling microscopy and low-energy electron diffraction. The direction of these nanowires is found perpendicular to that of Si dimer rows. It is shown that Er coverage and annealing temperature have an effect on the formation of nanowires. On the surface between nanowires, new (5×2) and c(5×4) reconstructions are observed, giving an implication to understand the growth behaviors of Er silicide on Si(1 0 0) surface.     

Pt-Ag合金纳米线热力学性质的分子动力学模拟研究

基于EAM原子嵌入势,采用分子动力学方法,对临界尺寸下的Pt0.95Ag0.05合金纳米线多边形结构的熔化行为进行了计算模拟.结果表明:径向尺寸对Pt0.95Ag0.05合金纳米线的熔点影响较为显著,而长度对其影响较小;引入林德曼因子得到的熔点和用势能-温度变化曲线找到的熔点基本一致;合金纳米线的染色原子由外向内运动;综合分析发现Pt0.95Ag0.05合金纳米线以先外后内的模式进行熔化.     

Pt-Ag合金纳米线热力学性质的分子动力学模拟研究

基于原子嵌入势(EAM),采用分子动力学方法,对临界尺寸下的Pt_(0.95)Ag_(0.05)合金纳米线多边形结构的熔化行为进行了计算模拟.结果表明:径向尺寸对Pt_(0.95)Ag_(0.05)合金纳米线的熔点影响较为显著,而长度对其影响较小;引入林德曼因子得到的熔点和用势能-温度变化曲线找到的熔点基本一致;合金纳米线的染色原子由外向内运动;综合分析发现Pt_(0.95)Ag_(0.05)合金纳米线以先外后内的模式进行熔化.     

The surface reconstructions of the (100) crystal faces of iridium,platinum and gold: II. Structural determination by LEED intensity analysis

The investigation, in a companion paper, of the reconstructions of the Ir(100), Pt(100), and Au(100) crystal surfaces is completed here with an extensive analysis of low energy electron diffraction (LEED) intensities, using dynamical (multiple scattering) calculations. It is found that a hexagonal rearrangement of the top monolayer is a likely explanation of the surface reconstruction. At least for Ir and Pt (no calculations were made for Au), this hexagonal layer would have a registry involving bridge sites on the next square unit cell metal layer and it is contracted and buckled. Bond length contractions parallel and perpendicular to the surface occur; the Pt top layer is rotated by a small angle (0.7°) with respect to the substrate. A second model that cannot be ruled out by the LEED analysis, but disagrees with ion-scattering data, involves shifted close-packed rows of top-layer atoms and requires domain structures in the case of Pt and Au. Charge-density-wave and missing-row models are ruled out by our structure analysis. A correlation is found between the occurrence of surface reconstructions on metals and a small ratio of their Debye temperature to their melting point. This correlation singles out mainly the 5d metals as having a propensity to surface reconstruction. The effects of adsorbates on the reconstructions are also discussed.     

Quantum mechanical aspect of first order phase transition of crystals

Classical molecular dynamics and Metropolis Monte Carlo simulations were carried out to investigate the thermal stability and melting behaviors of free-standing Pd-Pt bimetallic nanowires (NWs) with pentagonal multi-shell-type (PMS-type) structure in the whole composition range. Equilibrium configurations at 100 K are predicted in the semi-grand canonical ensemble. Pd-Pt PMS-type NWs are stable with a multishell structure of alternating Pd and Pt compositions and Pd segregating systematically to the surface. On thermal heating, an interesting composition-dependent structural transformation from the PMS-type to face-centred-cubic (FCC) by overcoming a high energy barrier is observed for Pd-Pt bimetallic NWs before the melting. Consequently, the system energy is decreased. The FCC structure is found more stable than PMS-type over the whole range of composition. The melting of Pd-Pt bimetallic NWs is also studied. It is found to start at the edges, then propagate over the whole surface, and next to the interior. It occurs in a composition-dependent range of temperature.     

Phonon heat transport in silicon nanowires

Thermal conductivity of silicon and porous silicon nanowires based on the equation of phonon radiative transport is theoretically evaluated. The thermal conductivities of silicon nanowires with square cross-sections are found to match molecular dynamics simulation results reasonably well. It is shown that the results of meso-porous silicon nanowires are about two orders of magnitude lower than that of silicon nanowires in a wide range of temperature (50 K-300 K). Received 24 April 2001 and Received in final form 23 December 2001     

Effect of micro-dimple patterns on capillary pull-off force and friction force of silicon surface

A microtribometer is used to measure and compare pull-off forces and friction forces exerted on (a) micro-dimpled silicon surfaces, (b) bare silicon surfaces, and (c) octadecyltrichlorosilane (OTS) treated silicon surfaces at different relative humidity (RH) levels separately. It is found that above a critical RH level, the capillary pull-off force increases abruptly and that the micro-dimple textured surface has a lower critical RH value as well as a higher pull-off force value than the other two surfaces. A micro topography parameter, namely sidewall area ratio, is found to play a major role in controlling the capillary pull-off force. Furthermore, micro-dimpled silicon surface is also proved to be not sensitive to variation in RH level, and can realize a stable and decreased friction coefficient compared with un-textured silicon surfaces. The reservoir-like function of micro dimples is considered to weaken or avoid the breakage effect of liquid bridges at different RH levels, thereby maintaining a stable frictional behaviour.     

衬底对化学气相沉积法制备氧化硅纳米线的影响

通过化学气相沉积法在不同衬底上制备了大量的氧化硅纳米线.选用衬底为Si片、带有约100nm厚SiO2氧化层Si片和石英片.利用场发射扫描电子显微镜(SEM)和透射电镜(TEM，配备有能谱仪)对样品的表面形貌、结构和成分进行研究.结果表明：这些纳米线都为非晶态，但在不同衬底上生长的纳米线形貌、尺寸和化学成分不同.讨论了各种衬底对不同特征氧化硅纳米线生长的影响. 关键词： 化学气相沉积 纳米线 纳米颗粒     

Effects of vacancy defects and axial strain on thermal conductivity of silicon nanowires: A reverse nonequilibrium molecular dynamics simulation

Thermal conductivity of silicon nanowires (SiNWs) is evaluated using the reverse nonequilibrium molecular dynamics simulation. The Stillinger–Weber (SW) and Tersoff interatomic potentials are employed to simulate thermal conductivity of SiNWs. In this work, the influence of random vacancy defects, axial strain, temperature and length on thermal conductivity and effective mean free path of SiNWs is investigated. It is found that by raising the percent of random vacancy defects, thermal conductivity of SiNWs decreases linearly for the results obtained form SW potential and nonlinearly for those obtained from Tersoff interatomic potential. Dependence of the thermal conductivity on axial strain is also studied. Results show that thermal conductivity increases as compressive strain increases and decreases as tensile strain increases. Influence of temperature is also predicted. It is found that the thermal conductivity of SiNWs decreases with increasing the mean temperature. Most of the simulations are performed for 4 UC×4 UC×40 UC silicon nanowires using ssp boundary condition.     

Non-catalytic growth of high aspect-ratio ZnO nanowires by thermal evaporation

High-density and high aspect-ratio ZnO nanowires were grown on Si(100) substrates by the thermal evaporation of metallic zinc powder without the use of metal catalysts or additives. The as-grown nanowires had diameters in the range of 60-100 nm with lengths 5-15 μm. Detailed structural characterization indicated that the obtained nanowires are single-crystalline with a perfect hexagonal facet and surfaces. The room temperature PL spectrum exhibited strong UV emission, affirming that the as-grown products have good optical properties. The possible growth mechanism for the formation of hexagonal-faceted and perfect surface ZnO nanowires is also discussed.     

Thermal transport in melting and recrystallization of amorphous and polycrystalline Si thin films

The liquid-solid interface motion and temperature history of thin Si films during excimer laser annealing are observed by in situ experiments combining time-resolved (~1 ns) electrical conductance, optical reflectance/transmittance at visible and near-IR wavelengths and thermal emission measurements. For laser energy densities causing partial melting, the maximum temperature remains close to the melting point of amorphous silicon (a-Si). When complete melting occurs, substantial supercooling is observed, followed by spontaneous nucleation. These phase transformations are consistent with the recrystallized poly-Si morphologies. It is also found that the melting of poly-Si occurs close to the melting point of crystalline silicon. This temperature is higher than the melting point of a-Si by about 100-150 K.