The London, Edinburgh, and Dublin Philosophical Magazine and Jo

1955

DOI: 10.1080/14786441108520633

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CXXXIII. Impurity diffusion in crystals (mainly ionic crystals with the sodium chloride structure)

A. B. Lidiard¹

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Vacancy-mediated Solute Diffusion1

Vs = (A 2 /6) [Probability Of Vs Complex] [Correlation Fac1

Substitutional He Migration1

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Cited by 220 publications

(102 citation statements)

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“…We also compared these results to another model (third line of Table V) which is basically a Le Claire five frequency model for FCC alloys 64,65 , which does not take into account the diffusion anisotropy. In this model thermodynamic and effective interaction are also limited to 1NN shells.…”

Section: 00mentioning

confidence: 99%

Transport properties in dilute UN(X) solid solutions (X=Xe,Kr)

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et al. 2016

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Uranium nitride (UN) is a candidate fuel for current GEN III fission reactors, for which it is investigated as an accident-tolerant fuel, as well as for future GEN IV reactors. In this study, we investigate the kinetic properties of gas fission products (Xe and Kr) in UN. Binding and migration energies are obtained using density functional theory, with an added Hubbard correlation to model f -electrons, and the Occupation Matrix Control scheme to avoid metastable states. These energies are then used as input for the Self-Consistent Mean Field method which enables to determine transport coefficients for vacancy-mediated diffusion of Xe and Kr on the U-sublattice. The magnetic ordering of the UN structure is explicitly taken into account, for both energetic and transport properties. Solute diffusivities are compared with experimental measurements and the effect of various parameters on the theoretical model is carefully investigated. We find that kinetic correlations are very strong in this system, and that despite atomic migration anisotropy, macroscopic solute diffusivities show limited anisotropy. Our model indicates that the discrepancy between experimental measurements probably results from different irradiation conditions, and hence different defect concentrations.

“…We also compared these results to another model (third line of Table V) which is basically a Le Claire five frequency model for FCC alloys 64,65 , which does not take into account the diffusion anisotropy. In this model thermodynamic and effective interaction are also limited to 1NN shells.…”

Section: 00mentioning

confidence: 99%

Transport properties in dilute UN(X) solid solutions (X=Xe,Kr)

¹

,

²

,

³

et al. 2016

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Uranium nitride (UN) is a candidate fuel for current GEN III fission reactors, for which it is investigated as an accident-tolerant fuel, as well as for future GEN IV reactors. In this study, we investigate the kinetic properties of gas fission products (Xe and Kr) in UN. Binding and migration energies are obtained using density functional theory, with an added Hubbard correlation to model f -electrons, and the Occupation Matrix Control scheme to avoid metastable states. These energies are then used as input for the Self-Consistent Mean Field method which enables to determine transport coefficients for vacancy-mediated diffusion of Xe and Kr on the U-sublattice. The magnetic ordering of the UN structure is explicitly taken into account, for both energetic and transport properties. Solute diffusivities are compared with experimental measurements and the effect of various parameters on the theoretical model is carefully investigated. We find that kinetic correlations are very strong in this system, and that despite atomic migration anisotropy, macroscopic solute diffusivities show limited anisotropy. Our model indicates that the discrepancy between experimental measurements probably results from different irradiation conditions, and hence different defect concentrations.

“…The vacancy-mediated diffusion of a substitutional solute in an fcc lattice is usually well described by the five-frequency model of Lidiard and LeClaire [39,40]. The distinct types of vacancy jumps, as labeled by their associated frequencies, ω i , are given in Fig.…”

Section: Vacancy-mediated Solute Diffusionmentioning

confidence: 99%

Transition metal solute interactions with point defects in fcc iron from first principles

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2015

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We present a comprehensive set of first-principles electronic structure calculations of the properties of substitutional transition metal solutes and point defects in austenite (face-centered cubic, paramagnetic Fe). Clear trends were observed in these quantities across the transition metal series, with solute-defect interactions strongly related to atomic size, and only weakly related to more subtle details of magnetic or electronic structure. Oversized solutes act as strong traps for both vacancy and self-interstitial defects and as nucleation sites for the development of protovoids and small self-interstitial loops. The consequent reduction in defect mobility and net defect concentrations in the matrix explains the observation of reduced swelling and radiation-induced segregation. Our analysis of vacancy-mediated solute diffusion demonstrates that below about 400 K Ni and Co will be dragged by vacancies and their concentrations should be enhanced at defect sinks. Cr and Cu show opposite behavior and are depleted at defect sinks. The stable configuration of some oversized solutes is neither interstitial nor substitutional; rather they occupy two adjacent lattice sites. The diffusion of these solutes proceeds by a novel mechanism, which has important implications for the nucleation and growth of complex oxide nanoparticles contained in oxide dispersion strengthened steels. Interstitial-mediated solute diffusion is negligible for all except the magnetic solutes (Cr, Mn, Co, and Ni). Our results are consistent across several antiferromagnetic states and surprising qualitative similarities with ferromagnetic (body-centered cubic) Fe were observed; this implies that our conclusions will be valid for paramagnetic iron.

“…The diffusion of dilute solutes in a host metal is a classical problem within materials science which has been treated by the well-known 5-freqency model and gives the correlation factor [10][11][12][13] . The 5-frequency model considers five distinct jump frequencies W i , i=1,…5, associated with vacancy hops relevant to solute motion as indicated in Figure 3.…”

Section: Vs = (A 2 /6) [Probability Of Vs Complex] [Correlation Facmentioning

confidence: 99%

Microalloying for the controllable delay of precipitate formation in metal alloys

¹

2016

Acta Materialia

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A model is presented to predict the effectiveness of dilute solutes in delaying precipitate formation, with application to natural and artificial aging in metal alloys. Control of aging is achieved via the binding, at natural aging temperatures, and release, at artificial aging temperatures, of excess quenched vacancies by the solute atoms. The binding of vacancies to the solute atoms reduces the vacancy concentration in the bulk lattice, and thus reduces the rate of transport processes that control aging. To be useful, this strategy requires sufficiently strong, but not too strong, vacancy-solute binding, and sufficiently slow vacancy-solute diffusion, both quantified through application of the model. First-principles methods are used to compute the controlling materials properties (vacancy-solute binding energies and migration barrier) for a range of solutes in Al and Mg, and Pauli Electronegativity of the solute relative to the host metal is found useful for correlating properties. With the computed inputs, the model is applied to representative solutes (Ga, Sn, Pb) in Al that span weak to strong vacancy binding. Predictions of the model to Sn in Al are then shown to qualitatively agree with experiments, with quantitative agreement possible using a slightly stronger Sn-vacancy binding energy. The general model should be useful for identifying promising dilute solutes for control of precipitation/aging across many alloys in which quenched vacancies are used to control precipitation.

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