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）通过分子动力学模拟研究了Si原子在Si底物上的沉积。得出的结论是，在低温下，沉积的沉积物的最初三个或四个单层生长在表达上生长，而随后的层则形成了异形的结构，这与实验中确定的有限厚性的表达相一致，通过实验中确定的有限厚度的表达，通过在纳尼斯卡岛的表面上可以理解，可以考虑到临时的奔跑，并考虑重复的疾病，并在重复的情况下进行了验证。随着沉积的进行，二聚体键逐渐稳定，如果中断二聚体行的断裂和更新，则会发生外观键。得出的结论是，两个簇状状态和液态状态的簇成功地将自己适应底物，以适应一个在低温下的结晶簇到基板的晶体簇，存在一个能量屏障，并且群集最终成为一个在液态下，在液态群中不存在，在液态群中没有液态，并不是在液态下，在液态下，群集的适应性，在液态下，群集的适应性，在群体中的适应性，群集团的群体群体的适应性，在群体中浮现，群体群体的群体群体，在群体中浮现，群体群体呈现量。外延岛平稳地，并且可以通过改变自由簇的状态和底物温度来控制这种沉积纳米结构的形态。（3）通过分子 - 动力学方法模拟了Au纳米线的伸长。 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 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