Study of the formation process and mechanical properties of nanoscale materials by means of atomistic simulation

利用原子模拟研究纳米材料的形成过程和力学性能

• 批准号: 14550069
• 负责人: SHINTANI Kazuhito
• 金额: $ 2.05万
• 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: 2002
• 资助国家: 日本
• 起止时间: 2002 至 2003
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-14550069/
• 关键词: nanoscale materials; molecular-dynamics simulation; epitaxy; dimer rows; cluster deposition; nanostructures on surfaces; nanowires; Young's modulus; ナノクラスター; 堆積; 再構成; カーボンナノチューブ; ねじり剛性

(1) Deposition of Si atoms on a Si substrate was investigated by means of molecular-dynamics simulation. It was concluded that at low temperatures, the initial three or four monolayers of deposited adatoms grow epitaxially while the subsequent layers form an amorphouslike structure, which is consistent with the limited-thickness epitaxy identified in experiments, that the mechanism of epitaxy at nanoscale can be understood by considering repetition of the breaking and renewal of dimer rows on transient growing surfaces, and that the dimer bonds become gradually stabilized as deposition proceeds, and breakdown of epitaxy occurs if the breaking and renewal of dimer rows are interrupted.(2) The molecular-dynamics analysis of morphological evolution of a Au cluster softly-deposited onto a Au substrate was performed. It was concluded that both the clusters in a crystalline state and in a liquid state succeed in epitaxially accommodating themselves to the substrate, that in the accommodation of a crystalline cluster to the substrate at low temperatures, an energy barrier exists, and the cluster becomes finally a facetted epitaxial island, that in the accommodation of a liquid cluster to the substrate at low temperatures, no energy barriers exist, and the cluster becomes an epitaxial island smoothly, and that the morphology of such deposited nanostructures can be controlled by changing the state of free clusters and the substrate temperature.(3) Elongation of Au nanowires was simulated by the molecular-dynamics method. It was concluded that the Young's modulus of a Au nanowire with a helical multi-shell structure is smaller than the Young's modulus of a Au nanowire of the fcc structure with a <110> center axis and with {111} surfaces, that with the increase of temperature, the former decreases more rapidly than the latter, and that a Au nanowire with a helical multi-shell structure can be elongated to produce a single-atom chain of Au atoms.

(1)采用分子动力学模拟方法研究了Si原子在Si衬底上的沉积过程。结果表明，在低温下，最初的三层或四层吸附原子单层外延生长，而随后的层形成类非晶结构，这与实验中确定的有限厚度外延相一致，纳米尺度下的外延机制可以通过考虑瞬态生长表面上二聚体行的断裂和更新的重复来理解，并且随着沉积的进行，二聚体键逐渐稳定，如果二聚体行的断裂和更新被中断，则发生外延击穿。(2)采用分子动力学方法研究了Au团簇在Au衬底上的软沉积过程。结果表明，晶态和液态的团簇都能成功地外延生长，低温下晶体团簇在衬底上生长时存在能垒，团簇最终成为多面外延岛，低温下液态团簇在衬底上生长时不存在能垒，并且通过改变自由团簇的状态和衬底温度可以控制这种沉积的纳米结构的形态。(3)用分子动力学方法模拟了Au纳米线的伸长。结果表明，具有螺旋多壳层结构的Au纳米线的杨氏模量小于具有中心轴和{111}面的面心立方结构的Au纳米线的杨氏模量<110>，且随着温度的升高，前者的杨氏模量下降得比后者快，并且具有螺旋多壳结构的Au纳米线可以被拉长以产生Au原子的单原子链。

项目成果

Molecular-dynamics analysis of the mechanical properties of Au nanowires of helical structures

螺旋结构金纳米线力学性能的分子动力学分析

• 发表时间: 2004
• 期刊: Proceedings of the 10th-term Meeting of the Kanto Branch of the Japan Society of the Mechanical Engineers No.040-1
• 作者: K.Shintani;K.Shintani;S.Kameoka;新谷一人;亀岡俊二;山谷厚太;中川宗敬;亀岡俊二;K.Shintani;K.Shintani;S.Kameoka;S.Kameoka
• 通讯作者: S.Kameoka

金ナノワイヤの変形挙動の分子動力学解析

金纳米线变形行为的分子动力学分析

• 发表时间: 2003
• 期刊: 日本機械学会2003年度年次大会講演論文集(VI) No.03-1
• 作者: K.Shintani;K.Shintani;S.Kameoka;新谷一人;亀岡俊二;山谷厚太;中川宗敬;亀岡俊二;K.Shintani;K.Shintani;S.Kameoka;S.Kameoka;K.Yamaya;M.Nakagawa;S.Kameoka;K.Shintani;T.Nakajima;K.Shintani;K.Shintani;中島隆明;阿部 雅;亀岡俊二;新谷一人
• 通讯作者: 新谷一人

Molecular-dynamics analysis of deformation behaviors of gold nanowires

金纳米线变形行为的分子动力学分析

• 发表时间: 2003
• 期刊: Proceedings of the Mechanical Engineering Congress, 2003 Japan (VI) No.03-1
• 作者: K.Shintani;K.Shintani;S.Kameoka;新谷一人;亀岡俊二;山谷厚太;中川宗敬;亀岡俊二;K.Shintani;K.Shintani;S.Kameoka;S.Kameoka;K.Yamaya;M.Nakagawa;S.Kameoka;K.Shintani;T.Nakajima;K.Shintani;K.Shintani;中島隆明;阿部 雅;亀岡俊二;新谷一人;新谷一人;K.Shintani;T.Nakajima;K Shintani;K Shintani;T.Nakajima;M.Abe;S.Kameoka;K.Shintani
• 通讯作者: K.Shintani

Molecular-dynamics analysis of the morphology and deposition process of metallic nanoclusters

金属纳米团簇形貌和沉积过程的分子动力学分析

• 发表时间: 2003
• 期刊: Proceedings of the 2003 Annual Meeting of the Japan Society of Mechanical Engineers/Materials and Mechanics Division No.03-11
• 作者: K.Shintani;K.Shintani;S.Kameoka;新谷一人;亀岡俊二;山谷厚太;中川宗敬;亀岡俊二;K.Shintani;K.Shintani;S.Kameoka;S.Kameoka;K.Yamaya;M.Nakagawa;S.Kameoka;K.Shintani;T.Nakajima;K.Shintani;K.Shintani;中島隆明;阿部 雅;亀岡俊二;新谷一人;新谷一人;K.Shintani;T.Nakajima;K Shintani;K Shintani;T.Nakajima;M.Abe;S.Kameoka;K.Shintani;K.Shintani
• 通讯作者: K.Shintani

クラスター堆積初期過程のシミュレーション

团簇沉积初始过程的模拟

• 发表时间: 2002
• 期刊: 日本機械学会第15回計算力学講演会講演論文集 No.02-02
• 作者: K.Shintani;K.Shintani;S.Kameoka;新谷一人;亀岡俊二;山谷厚太;中川宗敬;亀岡俊二;K.Shintani;K.Shintani;S.Kameoka;S.Kameoka;K.Yamaya;M.Nakagawa;S.Kameoka;K.Shintani;T.Nakajima;K.Shintani;K.Shintani;中島隆明;阿部 雅;亀岡俊二;新谷一人;新谷一人;K.Shintani;T.Nakajima;K Shintani;K Shintani;T.Nakajima;M.Abe;S.Kameoka;K.Shintani;K.Shintani;中島隆明;K.Shintani;中島隆明;新谷一人;新谷一人
• 通讯作者: 新谷一人