The Spectrum of Interstitial Solute Energies in Polycrystals
Materials Science
2023-07-03 v2
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.
Keywords
Cite
@article{arxiv.2304.07343,
title = {The Spectrum of Interstitial Solute Energies in Polycrystals},
author = {Malik Wagih and Christopher A. Schuh},
journal= {arXiv preprint arXiv:2304.07343},
year = {2023}
}