原子クラスター構造体の力学特性の計算機援用評価 : 第1報,原子クラスター界面に生じる欠陥構造

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Appearance and subsequent behavior of lattice defects induced by coalescence between copper atom clusters are investigated by molecular dynamics method. Since mechanical properties of atomic-cluster-assembled structure are supposed to be largely dominated by interface phenomena, elementary knowledge on atomic rearrangement near the boundary is required. The Effective Medium Theory (EMT) is adopted as interatomic interaction of the present problem because of demand for sensitivity to surface energy and stacking fault energy. Main defects detected are stacking faults (SFs), i. e. planar spreading of local h. c. p. structures. Static energy of SF in the range of 30〜90mJ/m^2 is computed, which agrees well with experimental data. Transition in deformation mechanism of cluster is found by means of computational configuration, where approaching velocity between 0K clusters varies from 20 to 1000m/s. In general, larger velocity results in flattened structure of clusters. High energy regime, where SF extends all over clusters, consumes kinetic energy at least 9〜16 times as large as static energy of isolated SF. When slight orientation angle in-plane is applied to clusters before their adhering, the mismatch in angle is canceled by spontaneous rotation of clusters unless the orientation angle exceeds 15 degrees. On the other hand, larger difference in orientation angle prevents SF from occurring and moving. This degradation in amount of SF due to orientational mismatch is nicely predicted by considering Schmid factor, which is calculated from configuration of slip directions and clusters' approaching direction.
一般社団法人日本機械学会の論文
2004-02-25

原子クラスター構造体の力学特性の計算機援用評価 : 第1報,原子クラスター界面に生じる欠陥構造

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