Work

Dislocation Core Energies and Core Fields from First Principles

Year: 2009

Type: article

Abstract: 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.

Source: Physical Review Letters

Authors: Emmanuel Clouet, Lisa Ventelon, F. Willaime

Institutions: Centre National de la Recherche Scientifique, Université de Lille, Commissariat à l'Énergie Atomique et aux Énergies Alternatives, Direction des Energies, Université Lille 1

Language: English

Topic: Microstructure and mechanical properties

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: Agence Nationale de la Recherche

Award: SIMulation à l'échelle atomique des DIslocations dans les Matériaux: approches ab initio et semi-empirique

OpenAlex ID: W2095423098

FWCI: 3.823

Cites: 21

Cited by: 181

Related to: 10