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Pressure effect on diffusion of carbon at the 85.91∘⟨100⟩ symmetric tilt grain boundary of α-iron

Abstract : The diffusion mechanism of carbon in iron plays a vital role in carburization processes, steel fabrication, and metal dusting corrosion. In this paper, using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo algorithm with on-the-fly catalog building that allows to obtain diffusion properties over large time scales taking full account of chemical and elastic effects coupled with an EAM potential, we investigate the effect of pressure on the diffusion properties of carbon in 85.91∘⟨100⟩ symmetric tilt grain boundaries (GB) of α-iron up to a pressure of 12 kbar at a single temperature of 600 K. We find that, while the effect of pressure can strongly modify the C stability and diffusivity in the GB in ways that depend closely on the local environment and the nature of the deformation, isotropic and uniaxial pressure can lead to opposite and nonmonotonous effects regarding segregation energy and activation barriers. These observations are relevant to understanding of the evolution of heterogeneous materials, where variations of local pressure can alter the carbon diffusion across the material.
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https://hal.univ-lille.fr/hal-03256509
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Soumis le : jeudi 10 juin 2021 - 11:47:42
Dernière modification le : mardi 19 octobre 2021 - 11:49:57
Archivage à long terme le : : samedi 11 septembre 2021 - 18:35:54

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Md Mijanur Rahman, Fedwa El-Mellouhi, Othmane Bouhali, Charlotte Becquart, Normand Mousseau. Pressure effect on diffusion of carbon at the 85.91∘⟨100⟩ symmetric tilt grain boundary of α-iron. Physical Review Materials, American Physical Society, 2021, Physical Review Materials, 5 (4), pp.043605. ⟨10.1103/physrevmaterials.5.043605⟩. ⟨hal-03256509⟩

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