Dislocation interaction with C in alpha-Fe: a comparison between atomic simulations and elasticity theory

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.

References in corpus (1)

• The vacancy - edge dislocation interaction in fcc metals: a comparison between atomic simulations and elasticity theory

Cited by in corpus (21)

• Point defect modeling in materials: coupling ab initio and elasticity approaches
• Dislocation Core Energies and Core Fields from First Principles
• Elastic modeling of point-defects and their interaction
• Spatial ordering of nano-dislocation loops in ion-irradiated materials
• Theory and Simulation of the diffusion of kinks on dislocations in bcc metals
• The Non-Perturbative Quantum Nature of the Dislocation-Phonon Interaction
• Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials
• Dislocation core field. II. Screw dislocation in iron
• Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys
• Screw dislocation-carbon interaction in BCC tungsten: an ab initio study
• Universal correlation between electronic factors and solute-defect interactions in bcc refractory metals
• The influence of alloying on the stacking fault energy of gold from density functional theory calculations
• Light element diffusion in Mg using first principles calculations: Anisotropy and elastodiffusion
• Geometries of edge and mixed dislocations in bcc Fe from first principles calculations
• Volume of a dislocation network
• Ab initio parametrised model of strain-dependent solubility of H in alpha-iron
• Multiscale modeling of hydrogen diffusion in iron considering the effect of dislocations
• Vacancy-mediated transport and segregation tendencies of solutes in FCC nickel under diffusional creep: A density functional theory study
• Simulation of macroscopic systems with non-vanishing elastic dipole components
• In situ characterisation of slip bands behaviour in ferrite under mechanical loading
• Core Energies in Isolated Edge and Mixed Dislocations in BCC Fe from First-principles Energy Density Method