publication . Article . 2010

Effect of the stress field of an edge dislocation on carbon diffusion in α-iron: Coupling molecular statics and atomistic kinetic Monte Carlo

Roberto G.A. Veiga; Michel Perez; Charlotte Becquart; Christophe Domain; S. Garruchet;
Closed Access English
  • Published: 09 Aug 2010
  • Publisher: HAL CCSD
  • Country: France
International audience; Carbon diffusion near the core of a [111] ((1) over tilde 01) edge dislocation in alpha-iron has been investigated by means of an atomistic model that brings together molecular statics and atomistic kinetic Monte Carlo (AKMC). Molecular statics simulations with a recently developed embedded atom method potential have been carried out in order to obtain atomic configurations, carbon-dislocation binding energies, and the activation energies required for carbon hops in the neighborhood of the line defect. Using information gathered from molecular statics, on-lattice AKMC simulations have been performed for temperatures in the 300-600 K range...
Persistent Identifiers
free text keywords: [ SPI.MAT ] Engineering Sciences [physics]/Materials, [SPI.MAT]Engineering Sciences [physics]/Materials, Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Kinetic Monte Carlo, Stress field, Molecular physics, Atom, Dynamic Monte Carlo method, Dislocation, Binding energy, Statistical physics, Cottrell atmosphere, Materials science, Monte Carlo method
Any information missing or wrong?Report an Issue