Dislocation core field. II. Screw dislocation in iron

Abstract

The dislocation core field, which comes in addition to the Volterra elastic field, is studied for the <111> screw dislocation in alpha-iron. This core field, evidenced and characterized using ab initio calculations, corresponds to a biaxial dilatation, which we modeled within the anisotropic linear elasticity. We show that this core field needs to be considered when extracting quantitative information from atomistic simulations, such as dislocation core energies. Finally, we look at how dislocation properties are modified by this core field, by studying the interaction between two dislocations composing a dipole, as well as the interaction of a screw dislocation with a carbon atom.

References in corpus (7)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Development of an interatomic potential for phosphorus impurities in iron
• Dislocation interaction with C in alpha-Fe: a comparison between atomic simulations and elasticity theory
• Dislocation Core Energies and Core Fields from First Principles
• Dislocation core field. I. Modeling in anisotropic linear elasticity theory
• Elastic energy of a straight dislocation and contribution from core tractions

Cited by in corpus (6)

• Elastic modeling of point-defects and their interaction
• Dislocation core field. I. Modeling in anisotropic linear elasticity theory
• Line tension of a dislocation moving through an anisotropic crystal
• A three dimensional field formulation, and isogeometric solutions to point and line defects using Toupin's theory of gradient elasticity at finite strains
• Dislocation Based Mechanics: the various contributions of Dislocation Dynamics simulations
• Core Energies in Isolated Edge and Mixed Dislocations in BCC Fe from First-principles Energy Density Method