結晶構造体に対する計算力学モデルの検討 : ([II],面外せん断荷重下のき裂先端の微視的変形場の分子動力学シミュレーション)

概要

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The atomic-scale changes of a structure around the crack tip in a fcc crystal under anti-plane shear loading are analyzed by molecular dynamics (MD) simulation. The interatomic force interaction is assumed to be derived from the many-body potential proposed by Finnis and Sinclair. The crack surface and its front are assigned to ( 1 ) [110] (001), ( 2 ) [110] (111), and ( 3 ) [110] (110). The fixed boundary condition is adopted, that is, the displacement of the atoms located at the boundary is given, so that the atomic block is embedded in the elastic singular field with the prescribed stress intensity factor K_III. Ductile deformation with the emissions of screw dislocations from the crack tip is observed in every case. The dislocation moves in the {111} slip plane and dissociates into two Shockley partial dislocations. Repulsion between disocations prevents their movement, and so-called cross slip appears ; that is, some dislocations change their slip plane. Good correspondence is shown between the MD simulation and the results obtained from a continuum model of the crystalline material given by Rice et al.
一般社団法人日本機械学会の論文
1993-01-25