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Study of the formation and mechanical properties of surface nanostructures by means of atomistic simulation

通过原子模拟研究表面纳米结构的形成和力学性能

基本信息

批准号：
17560066
负责人：
SHINTANI Kazuhito
金额：
$ 2.3万
依托单位：
The University of Electro-Communications
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2005
资助国家：
日本
起止时间：
2005 至 2006
项目状态：
已结题

项目摘要

1. Simulations of coalescence of a Au cluster and a Cu cluster were performed. Clusters of fcc and icosahedral structures were created. How the structure, temperature, and size of the clusters before coalescence affect the structure of the coalesced cluster was investigated. It was concluded that an isolated cluster of fcc or icosahedral structure preserves its original shape and remains in the quasi-stable state, that the process of coalescence of clusters consists of spread of Au atoms over the Cu cluster, transfer of the surface energy to the kinetic energy, and progress of alloying at the internal Au/Cu interface, and that an alloyed cluster is created if a Cu cluster and a Au cluster are of about the same size while a core-shell cluster is created if the size of a Au cluster is smaller than that of a Cu cluster.Next, deposition of an icosahedral Cu cluster on a Cu substrate in Ar gas was simulated. The effect of Ar gas on the deposition and on the structural properties of the depo … More sited cluster was investigated. It was concluded that clusters deposited at room temperature become epitaxial, and that since the kinetic energy of a cluster is dissipated by Ar gas, the cluster arrives at a substrate surface without damage and undergoes a nondispersive structural transformation.2. Simulations of formation of a Co/Cu/Co multilayer were performed. A Co(0001) substrate was created, and 6ML of Cu atoms and 6ML of Co atoms with the velocities corresponding to ones in experiments were deposited on it. The quality of a created multilayer was evaluated by calculating its surface roughness and intermixing. It was concluded that Cuatoms form two-dimensional islands on a Co(0001) substrate, that the higher the incident energy of deposited atoms, the flatter the surface of the deposited atoms, that the best interface is obtained by the deposition of atoms with the energy 5eV among the energies leV, 5eV, and 10eV, and that the usage of the smaller incident energy of Co atoms deposited on a Cu film diminishes the interface roughness and intermixing. Less

1.进行了Au簇和Cu簇的聚结模拟。创建了面心立方和二十面体结构簇。研究了聚结前团簇的结构、温度和尺寸如何影响聚结团簇的结构。结论是，面心立方或二十面体结构的孤立团簇保留了其原始形状并保持准稳定状态，团簇的聚结过程包括Au原子在Cu团簇上的扩散、表面能向动能的转移以及内部Au/Cu界面处合金化的进展，并且如果Cu团簇和Au团簇是合金团簇，则形成合金团簇。尺寸大致相同，而如果 Au 团簇的尺寸小于 Cu 团簇的尺寸，则会创建核壳团簇。接下来，模拟在 Ar 气体中在 Cu 基底上沉积二十面体 Cu 团簇。研究了氩气对沉积物和沉积物簇结构特性的影响。结论是，室温下沉积的团簇会外延生长，并且由于团簇的动能被Ar气体耗散，团簇到达基底表面而不会受到损伤，并发生非色散结构转变。 2．进行了 Co/Cu/Co 多层形成的模拟。创建Co(0001)衬底，并在其上沉积6ML的Cu原子和6ML的Co原子，其速度与实验中的速度相对应。通过计算其表面粗糙度和混合来评估所创建的多层的质量。结果表明，Cu原子在Co(0001)衬底上形成二维岛，沉积原子的入射能量越高，沉积原子的表面越平坦，能量1eV、5eV和10eV中能量为5eV的原子沉积获得最佳界面，并且利用Co原子沉积在Cu膜上较小的入射能量减小了界面粗糙度和混合。较少的

项目成果

期刊论文数量（42）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

二層カーボンナノチューブの力学的特性の分子動力学解析

双壁碳纳米管力学性能的分子动力学分析

DOI：
发表时间：
2007
期刊：
日本機械学会関東支部第13回総会講演会講演論文集 No. 070-1
影响因子：
0
作者：
T.Morimoto;Y.Tanigawa;矢野裕一;米谷雄介;大井康義
通讯作者：
大井康義

Molecular-dynamics study of the morphological evolution of a metallic cluster deposited on a surface

表面沉积金属簇形态演化的分子动力学研究

DOI：
发表时间：
2006
期刊：
Materials Research Society Symposium Proceedings (Mechanics of Nanoscale Materials and Devices) Vol.924E
影响因子：
0
作者：
T.Morimoto;Y.Tanigawa;矢野裕一;米谷雄介;大井康義;K.Shintani;K.Shintani;K.Shintani
通讯作者：
K.Shintani

Mechanical properties of Si/Ge core-shell nanowires under a uniaxial tension

单轴拉伸下Si/Ge核壳纳米线的力学性能