Speaker
Description
Pyrite-type transition-metal sulphides have attracted increasing scientific interest due to their applications in catalysis, environmental remediation, electronic materials, and mineral processing. Their performance strongly influenced by bulk and surface properties. In this work, molecular dynamics (MD) simulations were performed to investigate the structural and dynamical behaviour of pyrite-type RuS₂. An accurate description of such systems requires reliable interatomic potentials; therefore, a refined potential model was developed and validated. The model successfully reproduces lattice parameters and elastic properties in good agreement with literature values. MD simulations were further conducted to evaluate thermal stability and phase behaviour, with the model successfully predicting the melting point of RuS₂ at elevated temperatures. The developed potential provides a reliable framework for simulating RuS₂ and offers insights into its bulk properties relevant to mineral processing and related applications.
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |