The interaction of a screw dislocation with point defects in bcc iron

Hayward, Erin; Deo, Chaitanya; Uberuaga, Blas P.; Tomé, Carlos N.

doi:10.1080/14786435.2012.674646

Cited by 30 publications

(16 citation statements)

References 59 publications

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“…The interaction energy for a solute of type n located at position (x i , y j , z k ) relative to the center of a straight dislocation lying along z is denoted as U n (x i , y j , z k ) (Fig.1a,b), and may depend on the local environment of the type n solute. Contributions to this interaction energy arise from the elastic interaction of the dislocation stress field with the misfit strain tensor of the solute and from chemical-specific interactions when the solute lies in the dislocation partial cores or along the stacking fault [13,24,25,26,27]. The random distribution of solutes in the lattice gives rise to local fluctuations in solute concentrations and distortions, and the dislocation is attracted to energetically-favorable fluctuations and repelled by energetically-unfavorable fluctuations.…”

Section: Key Model Conceptsmentioning

confidence: 99%

Theory of strengthening in fcc high entropy alloys

2016

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Section: Key Model Conceptsmentioning

confidence: 99%

Theory of strengthening in fcc high entropy alloys

2016

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“…2b. Constant P ij values are reached for a cutoff radius r ∞ ∼ 2.5 a and ∼ 4 a, respectively, showing that the defect-induced forces are long-ranged [32,41]. As a result, the supercell needs to be large enough to avoid convolution of the force field by periodic boundary conditions and a high precision on the atomic forces is required.…”

Section: Definition From the Kanzaki Forcesmentioning

confidence: 99%

Elastic modeling of point-defects and their interaction

Clouet

Varvenne

Jourdan

2018

Computational Materials Science

109

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Different descriptions used to model a point-defect in an elastic continuum are reviewed. The emphasis is put on the elastic dipole approximation, which is shown to be equivalent to the infinitesimal Eshelby inclusion and to the infinitesimal dislocation loop. Knowing this elastic dipole, a second rank tensor fully characterizing the point-defect, one can directly obtain the long-range elastic field induced by the point-defect and its interaction with other elastic fields. The polarizability of the point-defect, resulting from the elastic dipole dependence with the applied strain, is also introduced. Parameterization of such an elastic model, either from experiments or from atomic simulations, is discussed. Different examples, like elastodiffusion and bias calculations, are finally considered to illustrate the usefulness of such an elastic model to describe the evolution of a point-defect in a external elastic field.

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“…Following Hayward et al 40 , who performed a similar treatment for BCC iron, a comparison between the energetics of a vacancy in the vicinity of an edge dislocation as predicted using the dipole tensor, and directly measured from atomistics was made. The choice of edge dislocation was made for two reasons: (a) there exists an analytical expression for the strain field, and (b) the strain field itself is complex enough to simultaneously test multiple components of the dipole tensor.…”

Section: B Vacancy Energetics In the Vicinity Of An Edge Dislocationmentioning

confidence: 99%

Method to account for arbitrary strains in kinetic Monte Carlo simulations

et al. 2013

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We present a method for efficiently recomputing rates in a kinetic Monte Carlo simulation when the existing rate catalog is modified by the presence of a strain field. We use the concept of the dipole tensor to estimate the changes in the kinetic barriers that comprise the catalog, thereby obviating the need for recomputing it from scratch. The underlying assumptions in the method are that linear elasticity is valid, and that the topology of the underlying potential energy surface (and consequently, the fundamental structure of the rate catalog) is not changed by the strain field. As a simple test case, we apply the method to a single vacancy in zirconium diffusing in the strain field of a dislocation, and discuss the consequences of the assumptions on simulating more complex materials.

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The interaction of a screw dislocation with point defects in bcc iron

Cited by 30 publications

References 59 publications

Theory of strengthening in fcc high entropy alloys

Theory of strengthening in fcc high entropy alloys

Elastic modeling of point-defects and their interaction

Method to account for arbitrary strains in kinetic Monte Carlo simulations

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