6533b85cfe1ef96bd12bc8db
RESEARCH PRODUCT
Dislocation interaction with C in α-Fe: a comparison between atomic simulations and elasticity theory
Charlotte BecquartMichel PerezEmmanuel ClouetHoang NguyenSébastien Garruchetsubject
Materials sciencePolymers and Plastics[ SPI.MAT ] Engineering Sciences [physics]/MaterialsFOS: Physical sciencesInteratomic potential02 engineering and technology[SPI.MAT] Engineering Sciences [physics]/Materials01 natural sciencesAtomic units[SPI.MAT]Engineering Sciences [physics]/MaterialsCondensed Matter::Materials ScienceTetragonal crystal systemedge dislocation0103 physical sciencesAtomanisotropic elasticityElasticity (economics)010306 general physicsAnisotropyComputingMilieux_MISCELLANEOUSCottrell atmospheresCondensed Matter - Materials ScienceCondensed matter physicsMetals and AlloysMaterials Science (cond-mat.mtrl-sci)Fe-C alloysbinding energy021001 nanoscience & nanotechnologyFinite element methodElectronic Optical and Magnetic Materialsscrew dislocationClassical mechanics[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Ceramics and CompositesDislocation0210 nano-technologydescription
International audience; 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-01-01 |