尺寸效应对Al纳米线凝固行为的影响

结合EAM镶嵌原子作用势, 通过经典的分子动力学模拟研究了不同截面尺寸Al纳米线在两种冷却速率下的凝固行为, 并采用键对分析技术探讨了相变过程中原子团簇的演化情况. 结果表明:Al纳米线的最终结构不仅与冷却速率有关, 还呈现出明显的尺寸效应. 在较快的冷却速率下, 五种截面尺寸的Al纳米线均得到了多壳螺旋结构; 而当冷却速率降低以后, 除了N₃纳米线发生了断裂以外, 其余纳米线的结构随着截面尺寸的增加, 逐渐从多壳螺旋结构经由类-六边形多壳结构最终过渡到稳定的晶态结构.     

金属Ni纳米线凝固行为的分子动力学模拟

采用EAM镶嵌原子作用势，通过经典的分子动力学模拟方法研究了不同冷却速度下的金属Ni纳米线的凝固行为，并给出了纳米线在凝固区域的结构演变过程.利用键对分析技术研究了在不同冷却速度下体系中的原子团簇在降温过程中的变化情况.研究表明，纳米线的凝固起始于表面原子，并且随着冷却速度的降低，Ni纳米线的微观结构从非晶态过渡到多壳螺旋结构，最终达到稳定的面心立方结构.多壳螺旋结构同时具有确定的结晶温度和长程无序、短程有序的非晶结构的特征. 关键词： 纳米线 凝固行为 分子动力学 键对分析     

碳纳米管内金纳米线的结构与热稳定性

采用分子动力学模拟方法, 研究了填充在(8,8)单壁碳纳米管内的Au纳米线的结构和热稳定性. 研究表明, 经高温退火至室温, Au在碳纳米管内能生成多样而稳定的结构上明显区别于自由状态Au纳米线的壳层螺旋结构Au纳米线, 其螺旋结构会随着温度的变化而转变. 束缚在碳纳米管内的壳层螺旋结构Au纳米线有非常好的热稳定性, 稳定温度高于块体Au晶体的熔化温度. 关键词： 纳米线 碳纳米管 热稳定性 分子动力学模拟     

碳纳米管内Ni纳米线的螺旋度与热稳定性研究

本文采用分子动力学模拟方法研究了扶手型碳纳米管包裹Ni纳米线的复合结构, 主要讨论内部Ni纳米线的螺旋度和热稳定性.结果表明, Ni纳米线为多壳层螺旋结构, 各壳层是由多条Ni原子链螺旋而成,不同层的螺旋度不同,内层的螺旋度明显大于外层. 当每层的Ni原子链条数为3的整数倍时,其螺旋度最大. Ni纳米线的螺旋度与碳纳米管的管径相关,各层螺旋度的大小随管径的增加有明显的周期性变化. 碳纳米管对Ni纳米线有很好的保护作用,即使是高温对Ni纳米线的结构及螺旋度也影响很小.     

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.     

氧化钨纳米线-单壁碳纳米管复合型气敏元件的室温NO2敏感性能与机理

利用溶剂热法合成了一维的氧化钨纳米线, 通过掺入适量单壁碳纳米管(SWNT)制备了基于氧化钨纳米线-SWNT 复合结构的室温气敏元件并评价了其对NO₂气体的室温敏感性能. 利用X射线与扫描电子显微镜表征了材料的微结构, 结果表明, 合成的氧化钨纳米线具有单斜的W₁₈O₄₉结构, 复合材料中SWNT被包埋在氧化钨纳米线中间. 气敏性能测试结果表明, 氧化钨纳米线-SWNT复合结构气敏元件在室温下对NO₂气体表现出了高的灵敏度和超快的响应特性; 较低的SWNT掺入量对获得好的气敏性能有利. 分析了基于复合结构材料气敏元件的可能的气敏机理, 认为元件良好的室温敏感性能与SWNT掺入在复合结构材料中引入大量的贯穿气孔和p-n异质结有关.     

多壳层铜纳米线结构和电子特性的第一性原理研究

基于密度泛函理论框架下的第一性原理计算,系统地研究了多壳层Cu纳米线的稳定结构和电子特性.得到不同线径多壳层Cu纳米线的平衡态晶格常数相差不大,都表现出金属特性,且其单原子平均结合能和量子电导随着纳米线直径的增加而增加.纳米线中内壳层Cu原子表现出体相结构Cu原子相似的电子特性,而表面壳层由于配位数的减少,其3d态能量范围变窄且整体向费米能级发生移动.电荷密度分析表明,相对于体相Cu晶体中原子间的相互作用,纳米线表面壳层Cu原子与其最近邻原子间的相互作用明显增强.     

核壳结构CdSe/ZnS量子点量子阱中1se1sh 激子光跃迁的受激光子回波研究

在建模和理论分析的基础上, 对三脉冲飞秒激光作用下核壳结构CdSe/ZnS量子点量子阱中1s_e1s_h激子光跃迁引起的受激光子回波效应进行了深入研究.运用有效质量近似方法求解了载流子的静态薛定谔方程,得到能量本征值和对应波函数.基于光学Bloch方程,分析了受激光子回波的参量相关性.结果显示受激光子回波信号可以通过量子点量子阱结构和尺寸的改变进行有效调节.同时,在量子尺寸限制理论的基础上讨论了结构和尺寸的变化对受激光子回波信号的具体影响.     

FeCo二元合金纳米线阵列的磁化反转

利用交流电化学沉积方法在氧化铝模板中制备了一维结构的Fe_xCo_1-x(0 ≤ x ≤ 0.51)二元合金纳米线阵列.X射线衍射结果显示,单质Co纳米线为(100)择优取向的hcp结构,FeCo合金纳米线则呈现(110)择优取向的bcc结构,而且衍射峰随纳米线中Fe含量的增加向低角度偏移.室温磁性测量结果显示, FeCo合金纳米线具有较好的磁特性.与Co纳米线相比,Fe的引入改善了Co纳米线的磁性能,使其呈现出较大的矫顽力和较高的矩形比.采用一致转动模型和对称扇形机理的球链模型分别计算了FeCo合金纳米线的矫顽力, 发现其磁化反转机理与对称扇形机理的球链模型相符合.     

高矫顽力的Co70Cu30合金纳米线阵列的制备及磁性研究

利用直流电化学沉积法, 在多孔阳极氧化铝模板中首次制备出了具有[220]取向的单晶 面心立方结构的CoCu固溶体合金纳米线阵列, 其Co含量高达70%.透射电子显微镜显示纳米线均匀连续, 具有较高的长径比, 约为300. 磁性测量表明所制备的Co₇₀Cu₃₀ 合金纳米线具有超高的矫顽力H_c//=2438 Oe(1 Oe=79.5775 A/m)和较高的矩形比S//=0.76, 远高于以往报道的CoCu合金纳米线的磁性, 分析表明磁性好的主要原因是由于较高Co含量和高形状各向异性. 通过磁性测量和模型计算, 得到Co₇₀Cu₃₀ 合金纳米线阵列在反磁化过程中遵从对称扇型转动的球链模型, 并从结构的角度分析了Co₇₀Cu₃₀合金纳米线阵列的反磁化行为.     

Molecular dynamics simulation of the solidification of liquid gold nanowires

The solidification behavior of liquid gold nanowires with about 1.84 nm in diameter has been studied by using molecular dynamics simulation with an embedded atom potential. It is found the cooling rate has great effect on the final structure of the gold nanowires during solidification from liquid. With the decrease of cooling rates, the final structure of the gold nanowires varies from amorphous to crystalline via helical multi-shelled structure. The face-centered cubic structure of the gold nanowires is proven energetically the most stable form.     

Freezing behavior of one-dimensional copper nanowires

The freezing behavior of copper nanowires at different cooling rates was studied by using molecular dynamics (MD) simulation via embedded atom methods (EAM) potential. The simulation results indicate that the structure of the nanowires changed from amorphous to crystalline via helical multi-shelled structure with decreasing cooling rates. The curves of the energy-temperature and the local clusters were used to study the phase transition. The variation of local clusters implies that the order of the system increases as the temperature drops. The fcc crystalline structure of the copper nanowires with the diameter of 1.63 nm was proved to be the most stable form.     

Elastic and plastic deformations of nickel nanowires under uniaxial compression

Using atomistic molecular dynamics simulation with a Sutton–Chen many body potential, we studied the structural evolution and deformation mechanisms of nickel nanowires under homogeneous uniaxial compressions. Nickel nanowires with helical multi-shell structure and fcc-like crystalline structures have been considered. Elastic and plastic behaviors of nickel nanowires under compression were observed and their elastic limits were determined. Our simulations show that the nickel nanowires with helical multi-shell structure have greater yield strength than that of macroscopic solid. Above elastic limit, the plastic deformation of the nanowires shows behavior that is associated with superplasticity. The final atomic structures for the two kinds of nanowires are resemblant crystalline-like.     

轴向拉伸对Ni纳米线结构和稳定性的影响

采用推广模拟退火算法和Sutton Chen势, 选取fcc[111]结构的Ni纳米线为初始构型, 研究了轴向拉伸对Ni纳米线的结构和稳定性的影响。 研究结果表明: 拉伸程度的大小对Ni纳米线的结构和稳定性有很大的影响; 随着拉伸强度的变化, 纳米线结构分别为fcc[111]结构、 (6, 0)型管＋中心柱状结构（又为螺旋结构）、 (6, 3) 型管＋中心柱状结构、 fcc[110]结构、 过渡结构（为规则结构）和缺陷结构; 从结合能分布来看, 结合能先减小, 再增大, 结合能最小时对应最稳定结构 (6, 0) 型管＋中心柱状结构（又为螺旋结构）。 Atomic structures and stabilities of Ni nanowires are studied by using the generalized simulated annealing method with Sutton Chen potential. The initial structure is face centered cubic [111] structure. The result shows that the length of the supercell strongly affects the structures and stabilities of Ni nanowires. fcc [111] structure, (6, 0), (6, 3) nanowires, fcc[110], transition structure and defect structure are found for different wire lengths. And from the analyses of the binding energy, it is found that (6, 0) nanowires (helical structure) is the most stable form.     

Helical Shell Structures of Ni-A1 Alloy Nanowires and Their Electronic Transport Properties

Six kinds of Ni-A1 alloy nanowires are optimized by means of simulated annealing. The optimized structures show that the Ni-A1 alloy nanowires are helical shell structures that are wound by three atomic strands, which is very similar to the case with pure metallic nanowires. The densities of states （DOS）, transmission function T（ E）, current-voltage （I - V） curves, and the conductance spectra of these alloy nanowires are also investigated. Our results indicate that the conductance spectra depend on the geometric structure properties and the ingredients of the alloy nanowires. We observe and study the nonlinear contribution to the I-V characteristics that are due to the quantum size effect and the impurity effect. The addition of Ni atoms decreases the conductance of the Ni-A1 alloy nanowire because the doping atom Ni change the electronic band structures and the charge density distribution. The interesting statistical results shed light on the physics of quantum transport at the nano-scale.     

Size effect in the melting and freezing behaviors of Al/Ti core-shell nanoparticles using molecular dynamics simulations

The thermal stability of Ti@Al core/shell nanoparticles with different sizes and components during continuous heating and cooling processes is examined by a molecular dynamics simulation with embedded atom method. The thermodynamic properties and structure evolution during continuous heating and cooling processes are investigated through the characterization of the potential energy, specific heat distribution, and radial distribution function(RDF). Our study shows that, for fixed Ti core size, the melting temperature decreases with Al shell thickness, while the crystallizing temperature and glass formation temperature increase with Al shell thickness. Diverse melting mechanisms have been discovered for different Ti core sized with fixed Al shell thickness nanoparticles. The melting temperature increases with the Ti core radius. The trend agrees well with the theoretical phase diagram of bimetallic nanoparticles. In addition, the glass phase formation of Al–Ti nanoparticles for the fast cooling rate of 12 K/ps, and the crystal phase formation for the low cooling rate of 0.15 K/ps. The icosahedron structure is formed in the frozen 4366 Al–Ti atoms for the low cooling rate.     

耐蚀合金Al3Ni和Ni3Al液态冷凝过程的比较研究

采用F S多体势对液态合金Al3Ni和Ni3Al在不同冷却速度下的微观结构及其转变机制进行了分子动力学模拟 ,得到了不同冷速下各温度的双体分布函数 ;采用HA键型指数法对其结构进行了分析 ,结果表明 :Al3Ni在两种冷速下均以非晶的形式出现 ,只是慢冷时体系的有序度略有升高 ;而Ni3Al的结构及能量转变受冷速影响较大 ,快冷时形成非晶 ,而慢冷时出现明显结晶 ;同样冷速下Al含量较少的Ni3Al体系的有序度高 ,更易形成晶体 ,晶体的形成过程中有能量突变 .