Structure-property relations of silicon oxycarbides studied using a machine learning interatomic potential

• DOI: 10.48550/arxiv.2403.10154
• Publication Date: 2024-01-01
• Authors: Leimeroth, Niklas; Rohrer, Jochen; Albe, Karsten
• Keywords: Condensed Matter - Materials Science; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences

Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is a thorough knowledge of structure-property relations in the system. In this work, we fit an atomic cluster expansion potential to a set of actively learned DFT training data spanning a wide configurational space. We demonstrate the ability of the potential to produce realistic amorphous structures and rationalize the formation of different morphologies of the turbostratic free carbon phase. Finally, we relate the materials stiffness to its composition and microstructure, finding a delicate dependence on Si-C bonds that contradicts commonly assumed relations to the free carbon phase.