Thermokinetics of point defects in alpha-Fe2O3

Abstract Point defect formation and migration in oxides governs a wide range of phenomena from corrosion kinetics radiation damage evolution to electronic properties. In this study, we examine the thermodynamics anion cation point defects using density functional theory hematite ( α -Fe 2 O 3 ), an important iron oxide highly relevant both steels water-splitting applications. These calculations indicate that barriers for can vary significantly with charge state, particularly interstitials. Additionally, find multiple possible pathways many material, related low symmetry corundum crystal structure. The percolation paths are examined, determine magnitude anisotropy long-range diffusion. Our findings suggest anisotropic mass transport hematite, favoring diffusion along c -axis crystal. addition, have considered energetics largest Fe supercell reported date.