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Interaction of carbon with vacancy and self-interstitial atom clusters in alpha-iron studied using metallic-covalent interatomic potential
Terentyev, Dimitry; Anento Moreno, Napoleón; Serra Tort, Ana María; Jansson, Ville; Khater, Hassan; Bonny, Giovanni
Universitat Politècnica de Catalunya. Departament de Matemàtica Aplicada III; Universitat Politècnica de Catalunya. SC-SIMBIO - Sistemes complexos. Simulació discreta de materials i de sistemes biològics
The presence of even small amount of carbon interstitial impurity affects properties of Fe and Fe-based ferritic alloys. From earlier experiments it follows that carbon exhibits considerably strong interaction with lattice defects and therefore influences their mobility, hence affecting the evolution of the microstructure under irradiation. This work is dedicated to understanding the interaction of carbon–vacancy complexes with glissile dislocation loops, which form in Fe, Fe-based alloys and ferritic steels under irradiation. We apply large scale atomistic simulations coupled with the so-called ‘metallic-covalent bonding’ interatomic model for the Fe–C system, known to be the most consistent interatomic model available today. With these techniques we have studied (i) the stability of vacancy–carbon clusters; (ii) the interaction of octahedral carbon with $\displaystyle\frac{1}{2}\left<{1\,1\,1}\right>$ loops; (iii) possibility of the dynamic drag of carbon by $\displaystyle\frac{1}{2}\left<{1\,1\,1}\right>$loops and (iv) the interaction of $\displaystyle\frac{1}{2}\left<{1\,1\,1}\right>$ loops with the most stable vacancy–carbon clusters expected to occur under irradiation. Finally, we have shown that carbon–vacancy complexes act as strong traps for $\displaystyle\frac{1}{2}\left<{1\,1\,1}\right>$ loops.
Àrees temàtiques de la UPC::Matemàtiques i estadística::Matemàtica aplicada a les ciències

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