@inproceedings{ace62b7b56fc4d18916fc21e1f5c5632,
title = "Effect of C on vacancy migration in α-iron",
abstract = "Carbon atoms are always present in Fe-based materials, either as impurities even in high purity samples or as an intrinsic constituent in steels. Density Functional Theory calculations have been performed to study the interaction between C atoms and vacancies (V) in α-Fe. We find that the formation of VCn complexes is energetically favourable for n ≤ 3, with VC2 being the most stable one. The energy gain corresponding to the clustering reaction VCn-1 + C → VCn depends mainly on the strength of C-C covalent bonds. The vacancy diffusivity is shown to be significantly modified by the formation of vacancy-carbon complexes, exhibiting non-Arrhenius behaviour. Effective vacancy diffusion coefficients in α-Fe are calculated as a function of temperature and carbon content using a simplified thermodynamic model. The results are discussed in detail in the limiting case of excess of C with respect to vacancies.",
keywords = "Ab initio, Carbon, Diffusion, Equilibrium, Impurity, Iron, Irradiation, Kinetic, Thermodynamic",
author = "Fu, \{Chu Chun\} and E. Meslin and A. Barbu and F. Willaime and V. Oison",
note = "Publisher Copyright: {\textcopyright} (2008) Trans Tech Publications, Switzerland.; Symposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007 ; Conference date: 26-11-2007 Through 30-11-2007",
year = "2008",
month = jan,
day = "1",
doi = "10.4028/www.scientific.net/SSP.139.157",
language = "English",
isbn = "9783908451563",
series = "Solid State Phenomena",
publisher = "Trans Tech Publications Ltd",
pages = "157--164",
editor = "Veena Tikare and Murch, \{Graeme E.\} and Frederic Soisson and Kang, \{Jeung Ku\}",
booktitle = "Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior",
}