Nanowire formation by coalescence of small gold clusters inside carbon nanotubes

The coalescence of Au₁₃, Au₅₅ and Au₁₄₇ icosahedral clusters encapsulated inside single walled carbon nanotubes (CNTs) of different diameters are investigated using molecular dynamics simulation with semi-empirical potentials. Three steps needed for the formation of encapsulated nanowires are followed in detail, namely, the penetration of clusters in CNTs, the coalescence between two clusters inside CNTs and their accumulation to form wires. It is suggested that no significant energy barrier is encountered during the penetration of free clusters into CNTs provided the CNT radius is large enough, that is, about 0.3 nm larger than the cluster radius. The relative orientation of clusters imposed by the CNT favors their spontaneous coalescence. After coalescence of two clusters, the Au atoms are rearranged to form new structures of cylindrical symmetry that may be seven fold, six fold, five fold, helical or fcc depending on the CNT diameter. The thermal stability of these structures is discussed and the structural properties of nanowires formed by accumulation of many clusters in CNTs are analyzed in detail. A geometrical method is presented which allows the prediction of the structure of multi-shell helical wires, when knowing only the CNT radius. These modeling results suggest the possibility of synthesizing metallic nanowires with controlled diameter and structure by embedding clusters into nanotubes with suitable diameters.     

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.     

Microstructural evolution of nickel under high-pressure torsion

The evolution peculiarities of grain and defect structures in nickel under high-pressure torsion were studied by transmission electron microscopy and X-ray diffraction analysis. Lattice reorientation mechanisms characteristic of different stages of plastic deformation were disclosed. The conditions and features of cooperative realization of various structure formation mechanisms under severe deformation were discussed.     

Compressive mechanical behavior of Au nanowires

The structural evolution, deformation mechanism, and failure behavior of Au [001] nanowires with various sizes and slenderness ratios under uniaxial compression have been investigated using molecular dynamics. The results show that the elastic modulus, yield stress, and strain all are dependent on the diameters and slenderness ratios of the nanowires. Buckling behavior is observed in a long nanowire, followed by slips in the {111} planes. Differences are identified in the failure behavior of a short nanowire and a medium nanowire, although the plastic deformation of both types of nanowire originates from the slips in the {111} planes.     

Structure of Lennard–Jones nanowires encapsulated by carbon nanotubes

Molecular dynamics simulations have been performed to investigate the structures of Lennard–Jones(LJ) nanowires(NWs) encapsulated in carbon nanotubes(CNTs). We find that the structures of NWs in a small CNT only adopt multi-shell motifs, while the structures of NWs in a larger CNT tend to adopt various motifs. Among these structures, three of them have not been reported previously. The phase boundaries among these structures are obtained regarding filling fractions, as well as the interaction between NWs and CNTs.     

多晶银纳米线拉伸变形的分子动力学模拟研究

纳米尺度金属Ag以其独特的导电和导热性,广泛应用于微电子、光电子学、催化等领域,特别是在纳米微电极和纳米器件方面的应用.本文采用分子动力学方法模拟了不同晶粒尺寸下多晶银纳米线的拉伸变形行为,详细分析了晶粒尺寸对多晶银纳米线弹性模量、屈服强度、塑性变形机理的影响.发现当晶粒尺寸小于13.49 nm时,多晶Ag纳米线呈现软化现象,出现反Hall-Petch关系,此时的塑性变形机理主要以晶界滑移、晶粒转动为主,变形后期形成五重孪晶;当晶粒尺寸大于13.49 nm时,塑性变形以位错滑移为主,变形后期产生大量的孪晶组织.     

Structure and peculiarities of nanodeformation in Ti–Zr–Ni quasi-crystals

Ti–Zr–Ni samples with a substantial predominance of icosahedral quasicrystalline phase were produced by the melt-spinning technique. Their structure and mechanical properties were studied by X-ray diffraction and nanoindentation methods. The quasicrystalline phase was found to have a primitive lattice with the quasicrystallinity parameter a _q = 0.5200–0.5210?nm. Quasicrystalline deformation behaviour under nanoindentation versus phase composition and structure is discussed in comparison with single crystal W–12?wt%?Ta. The estimated elastic modulus E of the quasicrystalline phase shows no correlation with the element composition. The nanohardness was shown to increase with increasing quasicrystalline-phase perfection. Load–displacement curves of Ti–Zr–Ni quasicrystals (QCs) show stepwise character with alternation of elastic and plastic sections. Such non-uniform plastic flow in QCs might be caused by the localization of plastic deformation in shear bands. The non-uniformity of the plastic deformation increases with the increasing quasicrystalline phase perfection.     

Effect of a magnetic field on the damping of oscillations in deformed nickel and iron

A study was made of the effect of a magnetic field on the restoration of internal friction in polycrystalline nickel after brief plastic torsional deformation. The experimental results can be explained in terms of a redistribution of the ferromagnetic and nonferromagnetic internal-friction components in the magnetic field and in terms of a relaxation of the elastic stress which accompanies the inhomogeneous plastic deformation during the restoration of the domain structure.     

原子尺度金属纳米线的结构和性质

当物质尺度减少到几层原子时,形成超细的纳米结、纳米线、或者纳米团簇,原有凝聚态物质的结构和物理性质将不再保持,而呈现出许多令人惊奇的奇异特性。本文重点讨论直径大约3 nm以下,具有足够长度的、原子结构往往不同于体材料的准一维金属纳米结构,我们称之为原子尺度金属纳米线或超细金属纳米线(也称为金属原子线)。近年来实验上已经制备和表征出在超高真空中悬挂在两个顶针尖端的Au、Pt、Cu等金属纳米线和纳米管,金属线直径达到1 nm以下而长度为6 nm以上。通过高分辩电子显微镜观察,它们是同轴圆管(或壳)组成的、类似纳米碳管的单壳或多壳结构,管由绕着线轴的螺旋原子绳构成。理论工作围绕这种新奇结构形态的形成机制、奇异的物理性质和可能的应用前景而同时展开。这是一个崭新的纳米世界,无论是对基础的低维物理还是未来分子电子设备的应用,都将产生深远的影响,有许多奇妙的现象正等待人们去发现。本文将对最近几年原子尺度金属纳米线研究工作的主要进展和发展趋势作一个概述,并重点介绍本组有关的具有螺旋结构的纳米线的各类新奇结构和物理性质。     

原子尺度金属纳米线的结构和性质

当物质尺度减少到几层原子时，形成超细的纳米结、纳米线、或者纳米团簇，原有凝聚态物质的结构和物理性质将不再保持，而呈现出许多令人惊奇的奇异特性。本文重点讨论直径大约3nm以下，具有足够长度的、原子结构往往不同于体材料的准一维金属纳米结构，我们称之为原子尺度金属纳米线或超细金属纳米线（也称为金属原子线）。近年来实验上已经制备和表征出在超高真空中悬挂在两个顶针尖端的Au、Pt、Cu等金属纳米线和纳米管，金属线直径达到1nm以下而长度为6nm以上。通过高分辩电子显微镜观察，它们是同轴圆管（或壳）组成的、类似纳米碳管的单壳或多壳结构，管由绕着线轴的螺旋原子绳构成。理论工作围绕这种新奇结构形态的形成机制、奇异的物理性质和可能的应用前景而同时展开。这是一个崭新的纳米世界，无论是对基础的低维物理还是未来分子电子设备的应用，都将产生深远的影响，有许多奇妙的现象正等待人们去发现。本文将对最近几年原子尺度金属纳米线研究工作的主要进展和发展趋势作一个概述，并重点介绍本组有关的具有螺旋结构的纳米线的各类新奇结构和物理性质。     

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.     

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.     

Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel

Molecular dynamics simulations were used to study the plastic behavior of monocrystalline nickel under shock compression along the [100] and [110] orientations. The shock Hugoniot relation, local stress curve, and process of microstructure development were determined. Results showed the apparent anisotropic behavior of monocrystalline nickel under shock compression. The separation of elastic and plastic waves was also obvious. Plastic deformation was more severely altered along the [110] direction than the [100] direction. The main microstructure phase transformed from face-centered cubic to body-centered cubic and generated a large-scale and low-density stacking fault along the family of { 111 } crystal planes under shock compression along the [100] direction. By contrast, the main mechanism of plastic deformation in the [110] direction was the nucleation of the hexagonal, close-packed phase, which generated a high density of stacking faults along the [110] and[1?10] directions.     

Helical gold nanotube synthesized at 150 K

Gold nanowires were synthesized at 150 K by electron beam thinning of a gold thin foil in an UHV electron microscope. The gold nanowires were found to have a helical multishell structure (HMS). One particular nanowire, which was thinner than the 7-1 HMS nanowire, was found to have a tubular structure. The gold single wall nanotube is composed of five atomic rows that coil about the tube axis. The diameter was 0.4 nm and the pitch was 11 nm. The stability of the (5,3) nanotube was discussed in terms of the shear deformation of the triangular network of gold atoms.     

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.     

Elastic and microplastic properties of titanium in different structural states

The behavior of elastic (Young’s modulus) and microplastic properties of titanium depending on the initial structure and subsequent severe plastic deformation that transforms the material (concerning the grain size) into the submicrocrystalline structural state has been studied. It has been shown that, to a great extent, different initial structures of the metal predetermine its elastic properties after deformation.     

Strain-rate-induced bcc-to-hcp phase transformation of Fe nanowires

Using molecular dynamics simulation method, the plastic deformation mechanism of Fe nanowires is studied by applying uniaxial tension along the [110] direction. The simulation result shows that the bcc-to-hcp martensitic phase transformation mechanism controls the plastic deformation of the nanowires at high strain rate or low temperature; however,the plastic deformation mechanism will transform into a dislocation nucleation mechanism at low strain rate and higher temperature. Furthermore, the underlying cause of why the bcc-to-hcp martensitic phase transition mechanism is related to high strain rate and low temperature is also carefully studied. Based on the present study, a strain rate-temperature plastic deformation map for Fe nanowires has been proposed.     

单晶铜纳米线屈服机理的原子模拟研究

采用分子静力学方法模拟了〈100〉单晶铜纳米线的拉伸变形过程,研究了纳米线屈服的机理. 结果表明：1） 纳米线初始屈服通过部分位错随机激活的{111}〈112〉孪生实现,后继屈服通过{111}〈112〉部分位错滑移实现;2） 纳米线变形初期不同滑移面上的部分位错在两面交线处相遇形成压杆位错,变形后期部分位错在刚性边界处塞积,两者都阻碍位错滑移,引起一定的强化作用. 关键词： 纳米线 屈服 位错 分子静力学     

Simulations of X‐ray diffraction of shock‐compressed single‐crystal tantalum with synchrotron undulator sources

Polychromatic synchrotron undulator X‐ray sources are useful for ultrafast single‐crystal diffraction under shock compression. Here, simulations of X‐ray diffraction of shock‐compressed single‐crystal tantalum with realistic undulator sources are reported, based on large‐scale molecular dynamics simulations. Purely elastic deformation, elastic–plastic two‐wave structure, and severe plastic deformation under different impact velocities are explored, as well as an edge release case. Transmission‐mode diffraction simulations consider crystallographic orientation, loading direction, incident beam direction, X‐ray spectrum bandwidth and realistic detector size. Diffraction patterns and reciprocal space nodes are obtained from atomic configurations for different loading (elastic and plastic) and detection conditions, and interpretation of the diffraction patterns is discussed.     

晶界对纳米多晶铝中冲击波阵面结构影响的分子动力学研究

用分子动力学方法研究了纳米多晶铝在冲击加载下的冲击波阵面结构及塑性变形机理.模拟研究结果表明:在弹性先驱波之后,是晶界间滑移和变形主导了前期的塑性变形机理;然后是不全位错在界面上成核和向晶粒内传播,然后在晶粒内形成堆垛层错、孪晶和全位错的过程主导了后期的塑性变形机理.冲击波阵面扫过之后留下的结构特征是堆垛层错和孪晶留在晶粒内,大部分全位错则湮灭于对面晶界.这个由两阶段塑性变形过程导致的时序性塑性波阵面结构是过去未见报道过的. 关键词： 晶界 塑性变形 冲击波阵面 分子动力学