材料
Online ISSN : 1880-7488
Print ISSN : 0514-5163
ISSN-L : 0514-5163
微小金属原子クラスター合体過程の分子動力学解析
齋藤 賢一
著者情報
ジャーナル フリー

2000 年 49 巻 3 号 p. 263-268

詳細
抄録

Coalescence process of copper nano-clusters is investigated by molecular dynamics simulation using inter-atomic interaction based on effective-medium theory. Stable atomic configuration at 0K is determined for several spherical clusters and icosahedral structure composed of 13, 55, or 147 atoms is obtained. Excess energy of clusters averaged over approximated surface area is larger than that of a flat surface. Compressive stress and high atomic energy exist near center in small clusters. By interaction simulation between two equivalent clusters, in which they approach each other with some offset distance or some initial rotation motion and coalesce, it is found that rotation motion of the whole body is generated as a consequence and that rotational kinetic energy obtained after coalescence is affected by size of the original cluster and initial offset distance. Transition from translational kinetic energy to rotational kinetic energycompletes in less than 1 picosecond. In clusters system composed of 1366 atoms, it is shown, by the analysis of coordination number or atomic configurations and trajectories, that compressive deformation in coalescence process becomes smaller with increasing initial offset distance. In the system with small number of atoms, lattice vibration is large and it is supposed that rearrangement of atomic structure is relatively easy.

著者関連情報
© 日本材料学会
前の記事 次の記事
feedback
Top