Interactions between carbon solutes and dislocations in bcc iron

Hanlumyuang, Yuranan; Gordon, Peter A.; Neeraj, T.; Chrzan, D. C.

doi:10.1016/j.actamat.2010.06.024

Cited by 41 publications

(20 citation statements)

References 29 publications

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“…where P = P o ρ o +P t 2ρ t , as in our FCC lattice. Symmetry gives us 6 unique elastodiffusion components, as basal-plane isotropy requires 2d 66 = d 11 −d 22 . Moreover, only the d 31 = d 32 and d 33 components have contributions from correlations; only d 11 = d 22 , d 33 , d 44 = d 55 and d 66 have contributions from the geometric terms; and d 44 = d 55 only has contributions from geometry.…”

Section: Hexagonal Closed-packedmentioning

confidence: 99%

Diffusivity and derivatives for interstitial solutes: activation energy, volume, and elastodiffusion tensors

Trinkle

2016

Philosophical Magazine

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Computational atomic-scale methods continue to provide new information about geometry, energetics, and transition states for interstitial elements in crystalline lattices. This data can be used to determine the diffusivity of interstitials by finding steady-state solutions to the master equation. In addition, atomic-scale computations can provide not just the site energy, but also the stress in the cell due to the introduction of the defect to compute the elastic dipole. We derive a general expression for the fully anistropic diffusivity tensor from site and transition state energies, and three derivatives of the diffusivity: the elastodiffusion tensor (derivative of diffusivity with respect to strain), the activation barrier tensor (logarithmic derivative of diffusivity with respect to inverse temperature) and activation volume tensor (logarithmic derivative of diffusivity with respect to pressure). Computation of these quantities takes advantage of crystalline symmetry, and we provide an open-source implementation of the algorithm. We provide analytic results for octahedral-tetrahedral networks in face-centered cubic, body-centered cubic, and hexagonal closed-packed lattices, and conclude with numerical results for C in Fe.

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Section: Hexagonal Closed-packedmentioning

confidence: 99%

Diffusivity and derivatives for interstitial solutes: activation energy, volume, and elastodiffusion tensors

Trinkle

2016

Philosophical Magazine

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“…This model fails to handle site saturation (i.e., for high carbon contents, it predicts many carbon atoms at the same octahedral site). To overcome this limitation, other authors rather used Fermi-Dirac statistics [8][9][10][11]. However, since Fermi-Dirac statistics assumes non-interacting particles, it also results in unrealistically high carbon concentrations in the dislocation core, where carbon-carbon interactions play an important role.…”

mentioning

confidence: 96%

Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys

et al. 2015

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“…The fluctuations can cause prediction uncertainties on the level of ~0.001 eV. In addition, descriptors for atomistic structures can be included to consider the elastic contributions in the weak limit of interactions 13,53,54 .…”

Section: Discussionmentioning

confidence: 99%

Local electronic descriptors for solute-defect interactions in bcc refractory metals

Zhao

Zhang

et al. 2019

Nat Commun

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The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries are essential in determining alloy properties. Here we present a general linear correlation between two descriptors of local electronic structures and the solute-defect interaction energies in binary alloys of body-centered-cubic (bcc) refractory metals (such as W and Ta) with transition-metal substitutional solutes. One electronic descriptor is the bimodality of the d-orbital local density of states for a matrix atom at the substitutional site, and the other is related to the hybridization strength between the valance sp- and d-bands for the same matrix atom. For a particular pair of solute-matrix elements, this linear correlation is valid independent of types of defects and the locations of substitutional sites. These results provide the possibility to apply local electronic descriptors for quantitative and efficient predictions on the solute-defect interactions and defect properties in alloys.

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Interactions between carbon solutes and dislocations in bcc iron

Cited by 41 publications

References 29 publications

Diffusivity and derivatives for interstitial solutes: activation energy, volume, and elastodiffusion tensors

Diffusivity and derivatives for interstitial solutes: activation energy, volume, and elastodiffusion tensors

Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys

Local electronic descriptors for solute-defect interactions in bcc refractory metals

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