Atomistic study on mixed-mode fracture mechanisms of ferrite iron interacting with coherent copper and nickel nanoclusters

AT Al-Motasem and NT Mai and ST Choi and M Posselt, JOURNAL OF NUCLEAR MATERIALS, 472, 20-27 (2016).

DOI: 10.1016/j.jnucmat.2015.12.046

The effect of copper and/or nickel nanoclusters, generally formed by neutron irradiation, on fracture mechanisms of ferrite iron was investigated by using molecular statics simulation. The equilibrium configuration of nanoclusters was obtained by using a combination of an on-lattice annealing based on Metropolis Monte Carlo method and an off- lattice relaxation by molecular dynamics simulation. Residual stress distributions near the nanoclusters were also calculated, since compressive or tensile residual stresses may retard or accelerate, respectively, the propagation of a crack running into a nanocluster. One of the nanoclusters was located in front of a straight crack in ferrite iron with a body-centered cubic crystal structure. Two crystallographic directions, of which the crack plane and crack front direction are (010)001 and (111)(1) over bar 10, were considered, representing cleavage and non-cleavage orientations in ferrite iron, respectively. Displacements corresponding to pure opening-mode and mixed-mode loadings were imposed on the boundary region and the energy minimization was performed. It was observed that the fracture mechanisms of ferrite iron under the pure opening-mode loading are strongly influenced by the presence of nanoclusters, while under the mixed-mode loading the nanoclusters have no significant effect on the crack propagation behavior of ferrite iron. (C) 2016 Elsevier B.V. All rights reserved.

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