Molecular dynamics study on atomic elastic stiffness at mode I crack along bi-metal interface

Propagation of mode I crack along bi-metal (001) interfaces of Fe/W, Fe/Ni, Fe/Co and Ti/Mg is simulated by molecular dynamics and discussed with the eigenvalue/vector of the atomic elastic stiffness, B i j a = Δ σ i a / Δ ε j , and surface energy. The crack does not propagate at the interface but in the adjacent phase of smaller surface energy, except in Fe/Ni. The 1st eigenvalue η a (1) , or the solution of B i j a Δ ε j = η a Δ ε i of each atom, clarifies the difference of ‘soft/hard’ of both phases at the onset of crack propagation. In the case of Fe/Ni, the η a (1) of Ni atoms remarkably decreases in the Fe/Ni bi-metal structure, even though Ni has higher η a (1) than Fe at no-load perfect lattices. Thus the rupture occurs in the Ni side even though the Ni has slightly higher (001) surface energy than Fe. Deformation modes at the crack propagation are also visualized by the eigenvector of η a (1) < 0 unstable atoms. This article is part of the theme issue ‘Fracture dynamics of solid materials: from particles to the globe’.