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Transport properties of dilute alpha − Fe ( X ) solid solutions ( X = C, N, O)

Abstract : We extend the self-consistent mean field (SCMF) method to the calculation of the Onsager matrix of Fe-based interstitial solid solutions. Both interstitial jumps and substitutional atom-vacancy exchanges are accounted for. A general procedure is introduced to split the Onsager matrix of a dilute solid solution into intrinsic cluster Onsager matrices, and extract from them flux-coupling ratios, mobilities, and association-dissociation rates for each cluster. The formalism is applied to vacancy-interstitial solute pairs in alpha-Fe(VX pairs, X-C, N, O), with ab initio based thermodynamic and kinetic parameters. Convergence of the cluster mobility contribution gives a controlled estimation of the cluster definition distance, taking into account both its thermodynamic and kinetic properties. Then, the flux-coupling behavior of each VX pair is discussed, and qualitative understanding is achieved from the comparison between various contributions to the Onsager matrix. Also, the effect of low-activation energy second-nearest-neighbor interstitial solute jumps around a vacancy on these results is addressed.
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Thomas Schüler, Maylise Nastar. Transport properties of dilute alpha − Fe ( X ) solid solutions ( X = C, N, O). Physical Review B: Condensed Matter and Materials Physics, American Physical Society, 2016, 93 (22), ⟨10.1103/PhysRevB.93.224101⟩. ⟨cea-02388678⟩



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