Oxidation-state dynamics and emerging patterns in magnetite

Magnetite is an important mineral with many interesting applications related to its magnetic, electrical, and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion dynamics at relevant temperatures, time, and length scales. We present a hybrid Monte Carlo/molecular dynamics (MC/MD) method based on iron oxidation-state swapping for accurate atomistic modeling of bulk magnetite, magnetite surfaces, and nanoparticles that captures the complex ionic dynamics. By comparing the oxidation-state patterns with those obtained from density functional theory, we confirmed the accuracy of our approach. Lattice distortions leading to the stabilization of excess charges and a critical surface thickness at which the oxidation states transition from ordered to disordered were observed. This simple yet efficient approach paves the way for elucidating aspects of oxidation-state ordering of inverse spinel structures in general and battery materials in particular.

DDC Class

570: Life Sciences, Biology

Funding(s)

SFB 986: Zentralprojekt Z03 - Elektronenmikroskopie an multiskaligen Materialsystemen

Publication version

publishedVersion

Lizenz

https://creativecommons.org/licenses/by/4.0/

Name

acs.jpclett.3c01290.pdf

Size

3.81 MB

Format

Adobe PDF

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Oxidation-state dynamics and emerging patterns in magnetite