Ab Initio Models of Dislocations

Abstract

This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where the crystal is so strongly distorted that an atomic description is needed. This core region controls some dislocation fundamental properties, like their ability to glide in different crystallographic planes. Ab initio calculations based on the density functional theory offer a predictive way to model this core region. Because dislocations break the periodicity of the crystal and induce long range elastic fields, several specific approaches relying on different boundary conditions have been developed to allow for the atomistic modeling of these defects in simulation cells having a size compatible with ab initio calculations. We describe these different approaches which can be used to study dislocations with ab initio calculations and introduce the different analyses which are currently performed to characterize the core structure, before discussing how meaningful energy properties can be extracted from such simulations.

References in corpus (9)

• Global transition path search for dislocation formation in Ge on Si(001)
• Probing the ultimate limits of metal plasticity
• Dislocation Core Energies and Core Fields from First Principles
• Multiscale simulations in simple metals: a density-functional based methodology
• Screw dislocation in zirconium: An ab initio study
• First-Principles Study of Secondary Slip in Zirconium
• Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum
• Elastic energy of a straight dislocation and contribution from core tractions
• Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle

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