Calculation and validation of a grain boundary complexion diagram for Bi-doped Ni

A grain boundary (GB) phase (complexion) diagram is computed via a lattice type statistical thermodynamic model for the average general GBs in Bi-doped Ni. The predictions are calibrated with previously-reported density functional theory calculations and further validated by experiments, including both new and old aberration corrected scanning transmission electron microscopy characterization results as well as prior Auger electron spectroscopy measurements. This work supports a major scientific goal of developing GB complexion diagrams as an extension to bulk phase diagrams and a useful materials science tool. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.