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The Spectrum of Interstitial Solute Energies in Polycrystals (2304.07343v2)
Published 14 Apr 2023 in cond-mat.mtrl-sci
Abstract: A computational method is presented to measure the spectrum of segregation energies for an interstitial solute at grain boundaries (GBs) in a polycrystal. For the Pd-H system, that spectrum of GB interstitial segregation energies is found to consist of a mixture of two normal-like distributions, characteristic of GB octahedral and tetrahedral sites. We also derive a thermodynamic isotherm to calculate the equilibrium segregation state in a polycrystal that recognizes the need for referencing two interstitial site types, and show that it conforms well to experimental data in the Pd-H system.