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Elucidating the role of extended surface defects at Fe surfaces on CO adsorption and dissociation
Applied Surface Science, Elsevier BV, 10-2019, 491, 792-798Article dans une revue scientifique -
Carbon adsorption on and diffusion through the Fe(110) surface and in bulk: Developing a new strategy for the use of empirical potentials in complex material set-ups
physica status solidi (b), 2017, 254, 1600408Article dans une revue scientifique -
Diffusion mechanisms of C in 100, 110 and 111 Fe surfaces studied using kinetic activation-relaxation technique
Acta Materialia, 2017, 136, 303-314Article dans une revue scientifique -
Benchmarking the performance of plane-wave vs. localized orbital basis set methods in DFT modeling of metal surface: a case study for Fe-(110)
Journal of Computational Science, 11-2018, 29, 163-167Article dans une revue scientifique -
Carbon diffusion paths and segregation at high-angle tilt grain boundaries in <i>α</i> -Fe studied by using a kinetic activation-relation technique
Physical Review B, 2018, 97Article dans une revue scientifique -
Interaction between interstitial carbon atoms and a ½ 〈1 1 1〉 self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study
Journal of Physics Condensed Matter, 2018, 30, 335901Article dans une revue scientifique -
Atomistic Kinetic Monte Carlo and Solute Effects
Handbook of Materials Modeling: Applications: Current and Emerging Materials, Springer International Publishing, 2019Partie d'ouvrage -
Diffusion properties of Fe-C systems studied by using kinetic activation-relaxation technique
Computational Materials Science, 2016, 112, 96-106Article dans une revue scientifique -
Insights on finite size effects in <i>ab initio</i> study of CO adsorption and dissociation on Fe 110 surface
Journal of Applied Physics, 2016, 120, 55301Article dans une revue scientifique -
Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide
The Journal of Chemical Physics, 2016, 145, 44710Article dans une revue scientifique