MSE 2024
Lecture
26.09.2024
Structure and properties of silicon oxycarbides from various precursors investigated using a machine learning interatomic potential
NL

Niklas Leimeroth (M.Sc.)

Technische Universität Darmstadt

Leimeroth, N. (Speaker)¹; Rohrer, J.¹; Albe, K.¹
¹Technische Universität Darmstadt
Vorschau
17 Min. Untertitel (CC)

Silicon oxycarbides are synthesized from polymer precursors and feature a massively tunable microstructure and composition.  However, the delicate interplay of structure, composition and processing conditions obscures the influence of individual parameters on their properties.
In this work, we fit a machine learning interatomic potential to the system and employ it to investigate processing-structure-property relations. We produce samples based on a variety of precursors, ranging from atoms to polymer-like molecules. For each precursor, the influence of different  processing temperatures is investigated, leading to a plethora of samples with different microstructures and compositions. Finally, we relate elastic properties to various structural features, finding a strong correlation with Si-C and Si-O bonds. Contrary to common assumptions we do not find a dependence on the ‘free carbon’ phase.

Abstract

Abstract

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