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到四个单层生长在外恋上生长，而随后的层则形成了一种异形的结构，这与实验中识别的有限厚性外生相一致，即纳米凯斯岛的外在机制可能是在纳米级的机制。通过考虑将二聚体行的破裂和更新在瞬态生长表面上的重复和更新，并随着沉积的进行，二聚体键逐渐稳定，并且如果二聚体行的破裂和更新被中断，则会发生外交。（2）分子。（2）分子分子。 - 对AU簇软沉积到AU基板上的形态演变的贫民学分析。得出的结论是，在结晶状态和液态状态下的两个簇成功地将自己适应了基板，在晶体簇的适应下，在低温下，存在一个能量屏障，群集最终变得一个面的外延岛，在低温下将液体簇适应底物，不存在能量屏障，并且簇变得平稳地形成外延岛，并且可以通过改变这种沉积纳米结构的形态来控制（3）通过分子动力学方法模拟Au纳米线的伸长。得出的结论是，具有螺旋多壳结构的Au纳米线的年轻模量小于FCC结构的Au Nanowire的年轻模量，具有<110>中心轴并且具有{111}}表面，这会增加。温度，前者的降低比后者更快，并且具有螺旋多壳结构的Au纳米线可以伸长以产生单原子链的AU原子。

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

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

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