Abstract
Molecular statics simulations are employed using semiempirical interatomic interaction potentials to examine the near crack-tip deformation mechanisms in iron and iron alloy single crystals under pure mode-I loading. The deformation mechanisms are found to be strong functions of the crack orientation. For pure Fe systems, the sensitivity of the overall response is explored by comparing the behavior of a number of recently developed potentials. The competition between ductile and brittle responses is interpreted between the well-known Griffith and Rice criteria, but is found to be lacking in predicting a priori the qualitative failure mechanism near the crack tip. The influence of Ni and Cr additions as ordered substitutional solutes is probed at concentrations up to 9.375 at. pct, and several qualitative differences in crack-tip behavior are observed.
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