Speaker
Description
Pyrite-type nanomaterials have attracted considerable attention due to their potential applications in energy materials, electrocatalysis, and photovoltaics. As Earth-abundant systems, their enhanced structural and dynamical properties arise from a high surface-to-volume ratio, necessitating a detailed understanding of their behaviour under varying conditions. In this study, molecular dynamics (MD) simulations were employed to investigate the structural and dynamical properties of pyrite-type nanostructures at the atomic scale. Nanoparticles with sizes ranging from 1 to 10 nm in diameter were examined. Thermodynamic stability, phase transitions, and melting behaviour were analysed using radial distribution functions, potential energy variations, and diffusion coefficients. These mechanisms enabled the identification of melting points, solid-to-liquid phase transitions and associated structural transformations. The results demonstrate a strong size-dependent melting behaviour, with melting temperatures increasing as nanoparticle size increases. This study provides valuable insights into the thermal stability and size effects of pyrite-type nanomaterials, supporting their potential application in energy-related technologies and advanced functional materials.
| Apply for student award at which level: | None |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |