ナノ界面での相対運動による機能性の発現(J08-2 界面・化合物,J08 原子系の計算力学シミュレーション)

概要

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Motion of atomic cluster in between graphite sheets is investigated by using molecular dynamics simulation. Generally, friction force between nano-size solid bodies is much stronger compared with macroscale and prevents materials contact (i.e. interface) from moving with flexibility. A mechanism being reproduced here is a candidate for settling this problem. Computational model is constructed with two graphenes (C) and copper (Cu) atomic cluster, in which interaction potentials of Brenner-type and Lennard-Jones-type are utilized. Copper clusters with diameter of a few nanometers are tested. Two sheets, composed of 512 carbon atoms respectively, are pulled with several hundreds m/s to the opposite direction in parallel manner to produce shear inside. When Cu-C bonding is a standard strength, the cluster only vibrates or drifts. It is found that strengthen of Cu-C bonding can induce the cluster to move with complicated rotational motion though deformation of graphenes becomes significantly large.
一般社団法人日本機械学会の論文
2004-09-04