Atomistic simulations of hydrogen and carbon segregation in 𝜶-iron grain boundaries | ||||
| International Conference on Aerospace Sciences and Aviation Technology | ||||
| Article 11, Volume 18, Issue 18, April 2019, Page 1-6 PDF (587.43 K) | ||||
| Document Type: Original Article | ||||
| DOI: 10.1088/1757-899X/610/1/012009 | ||||
 View on SCiNiTO | ||||
| Authors | ||||
| Mohamed H Hamza1, 2; Mohamed A Hendy3; Tarek M. Hatem1, 4 | ||||
| 1Centre for Simulation Innovation and Advanced Manufacturing, the British University in Egypt, El-Sherouk City, Cairo 11837, Egypt.+ | ||||
| 2Department of Mechanical Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA. | ||||
| 3Centre for Simulation Innovation and Advanced Manufacturing, the British University in Egypt, El-Sherouk City, Cairo 11837, Egypt. | ||||
| 4Faculty of Energy and Environmental Engineering, the British University in Egypt, El-Sherouk City, Cairo 11837, Egypt. | ||||
| Abstract | ||||
| During material deformation, the coincidence site lattice (CSL) grain boundaries (GBs) are exhibiting deviations from their ideal lattice structure. Hence, this will change the atomic structural integrity by generating full and partial dislocation joints on the ideal CSL boundaries. In this analysis, the ideal Σ5 (310) GB structures and its angular deviations in 𝜶-iron within the limit of Brandon criterion, in order to conserve the dislocation core structure, will be studied in depth using molecular statics simulations. Firstly, the hydrogen and carbon atoms energetics within the GBs core structure and their free surfaces are calculated. Then Rice-Wang cohesive structure model is applied to compute the embrittlement/strengthening effect of the solute atoms on the ideal and deviated GB structures. Hydrogen showed significant embrittlement and degradation in the mechanical properties of 𝜶-iron, while carbon showed a desirable atomic strengthening effect. | ||||
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