Dislocation interaction with C in alpha-Fe: a comparison between atomic simulations and elasticity theory
Materials Science
2008-09-10 v1
Abstract
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic simulations are compared with predictions of elasticity theory. It is shown that a quantitative agreement can be obtained between both modelling techniques as long as anisotropic elastic calculations are performed and both the dilatation and the tetragonal distortion induced by the C interstitial are considered. Using isotropic elasticity allows to predict the main trends of the interaction and considering only the interstitial dilatation will lead to a wrong interaction.
Keywords
Cite
@article{arxiv.0809.1520,
title = {Dislocation interaction with C in alpha-Fe: a comparison between atomic simulations and elasticity theory},
author = {Emmanuel Clouet and Sébastien Garruchet and Hoang Nguyen and Michel Perez and Charlotte Becquart},
journal= {arXiv preprint arXiv:0809.1520},
year = {2008}
}