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Suzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito; Mori, Hideki*
Scientific Reports (Internet), 12, p.19701_1 - 19701_10, 2022/11
Times Cited Count：5 Percentile：48.81(Multidisciplinary Sciences)Body-centered-cubic (bcc) transition metals, such as 
-Fe and W, cleave along the {100} plane, even though the surface energy is the lowest along the {110} plane. To unravel the mechanism of this odd response, large-scale atomistic simulations of curved cleavage cracks of -Fe were conducted in association with stress intensity factor analyses of straight crack fronts using an interatomic potential created by an artificial neural network technique. The study provides novel findings: Dislocations are emitted from the crack fronts along the {110} cleavage plane, and this phenomenon explains why the {100} plane can be the cleavage plane. However, the simple straight crack-front analyses did not yield the same conclusion. It is suggested that atomistic modeling, at sufficiently large scales to capture the inherent complexities of materials using highly accurate potentials, is necessary to correctly predict the mechanical strength. The method adopted in this study is generally applicable to the cleavage problem of bcc transition metals and alloys.
-iron; A Molecular dynamics studySuzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito
AIP Advances (Internet), 10(11), p.115209_1 - 115209_8, 2020/11
Times Cited Count：9 Percentile：52.47(Nanoscience & Nanotechnology)The mechanism of their brittle fracture of BCC metals is not fully understood. In this study, we conduct a series of three-dimensional molecular dynamics simulations of cleavage fracture of -iron. In particular, we focus on mode-I loading starting from curved crack fronts. In the simulations, brittle fractures are observed at cleavages on the {100} plane, while the initial cracks become blunted on other planes as a result of dislocation emissions. Our modeling results agreed with a common experimental observation, that is, {100} is the preferential cleavage plane in bcc transition metals.
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Tetsu To Hagane, 61(8), p.1032 - 1039, 1982/00
no abstracts in English
Suzudo, Tomoaki; Ebihara, Kenichi; Tsuru, Tomohito
no journal, ,
BCC metals are used for various purposes as structural materials, but it is known that they become brittle in the low temperature region and brittleness is promoted by impurities such as hydrogen. It is desirable to properly model and predict the phenomenon, but the mechanism is very complicated and it is not easy to model. Fracture is a macroscopic phenomenon, but it is also a microscopic phenomenon caused by the breakage of interatomic bonds. Therefore, it is necessary to accurately reproduce the atomic arrangement and stress concentration at the crack tip, and to predict the breakage and plastic deformation of the interatomic bond. In this study, to model the cleavage of BCC metals, molecular dynamics simulation was performed for iron as an example. The results showed that cleavage on {100} was the easiest to grow.
