Dislocation Core Energies and Core Fields from First Principles

Details Dislocation Core Energies and Core Fields from First Principles Dislocation Core Energies and Core Fields from First Principles

2009-02-09

arxiv.org/abs/0902.1451v1

Physical Review Letters 102, 5 (2009) 055502

Physics

Condensed Matter

Materials Science

DOI: 10.1103/PhysRevLett.102.055502

Scientific paper

10.1103/PhysRevLett.102.055502

Ab initio calculations in bcc iron show that a <111> screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The elastic modeling thus better reproduces the atom displacements observed in ab initio calculations. Including this core field in the computation of the elastic energy allows deriving a core energy which converges faster with the cell size, thus leading to a result which does not depend on the geometry of the dislocation array used for the simulation.

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