Atomistic modelling of hydrogen-induced failure in iron-based alloys

Eunan McEniry, Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany

The phenomenon of hydrogen embrittlement in iron-based alloys is a long-standing problem in materials science. The behavior of hydrogen at structural defects in the material is well-known to play a key role in the hydrogen-induced failure of such materials. An additional critical factor is the cosegregation of hydrogen with additional elements present in the material. Emphasis here is placed on the interplay of hydrogen with light elements such as boron, carbon and nitrogen, and the effect that cosegregation has on the mechanical stability of selected structural defects.

Using atomistic simulation within a tight-binding framework, we have performed high-throughput calculations of the cosegregation behavior of hydrogen with other first-row elements at a selection of representative grain boundaries in ferritic iron alloys. Via simulated mechanical testing, we assess the impact of segregants on the structural stability of the chosen grain boundaries.

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