Solubility of carbon in α-iron under volumetric strain and close to the Σ5(3 1 0)[0 0 1] grain boundary: Comparison of DFT and empirical potential methods

@inproceedings{Hristova2011SolubilityOC,
  title={Solubility of carbon in α-iron under volumetric strain and close to the Σ5(3 1 0)[0 0 1] grain boundary: Comparison of DFT and empirical potential methods},
  author={Elisaveta Hristova and Rebecca Janisch and Ralf Drautz and Alexander Hartmaier},
  year={2011}
}
Abstract The solubility of carbon in α -Fe as a function of lattice strain and in the vicinity of the ∑ 5 ( 3 1 0 ) [ 0 0 1 ] symmetrical tilt grain boundary is calculated with ab initio methods based on density-functional theory (DFT). The results are compared to four different empirical potentials: the embedded-atom method (EAM) potentials of Lau et al. [1] , Ruda et al. [2] and Hepburn et al. [3] , and the modified embedded-atom method (MEAM) potential of Lee [4] . The results confirm that… CONTINUE READING