| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
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| Symposium
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Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior
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| Presentation Title |
Configurational Entropy of Amorphous Undoped and Doped ZrO₂ and SiO₂ |
| Author(s) |
Megan Wyn Owen, Michael J. D. Rushton, Antoine Claisse, William E. Lee, Simon C. Middleburgh |
| On-Site Speaker (Planned) |
Megan Wyn Owen |
| Abstract Scope |
Amorphous regions may form along grain boundaries due to dopant segregation, radiation damage, and temperature effects. However, their thermodynamic favourability is not well understood. Experimental work shows vibrational entropy in crystalline and glassy, Cu₅₀0Zr₅₀0 and Cu₄₆Zr₄₆Al₈, are similar, with differences observed in configurational entropy [1]. These differences may be key to understanding how and why amorphous regions form along grain boundaries in bulk crystalline materials. Undoped and doped, amorphous and crystalline, ZrO₂ and SiO₂ were investigated due to their presence in nuclear environments. Simulated melt-quench procedures were conducted, and Voronoi tessellations characterised the configurational entropy, relating configurational entropy to favourability of formation. This work aims to analyse the favourability of amorphous regions as a function of dopant concentration and temperature to aid understanding of amorphous material thermodynamics.
[1] H. L. Smith et al., “Separating the configurational and vibrational entropy contributions in metallic glasses,” Nat. Phys., 2017, doi: 10.1038/NPHYS4142. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Ceramics, Computational Materials Science & Engineering, |