Ab initio investigation of phosphorus and hydrogen co-segregation and embrittlement in α-Fe twin boundaries - CEA - Commissariat à l’énergie atomique et aux énergies alternatives Access content directly
Journal Articles Applied Surface Science Year : 2019

Ab initio investigation of phosphorus and hydrogen co-segregation and embrittlement in α-Fe twin boundaries

Abstract

We propose a new statistical physics model to study equilibrium solute segregation at grain boundaries and the resulting embrittlement effect. This low-temperature expansion model is general and efficient, and its parameters can be obtained from atomistic calculations. It is possible to take into account multiple species, multiple segregation sites with different segregation free energies, account for configurational entropy, grain radius and site competition between solutes. As an example, the model is then applied to the study of phosphorus and hydrogen co-segregation at Σ3 109.5° 01̄1 {111} twin boundaries in α-Fe, using energetic parameters from density-functional theory calculations. We show that P–H interactions may lead to increased P segregation at grain boundaries and cause additional embrittlement compared to the case where P and H are considered separately.
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Dates and versions

cea-02446253 , version 1 (20-07-2022)

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Attribution - NonCommercial

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Thomas Schuler, Frédéric Christien, Patrick Ganster, Krzysztof Wolski. Ab initio investigation of phosphorus and hydrogen co-segregation and embrittlement in α-Fe twin boundaries. Applied Surface Science, 2019, 492, pp.919-935. ⟨10.1016/j.apsusc.2019.04.025⟩. ⟨cea-02446253⟩
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