Is Nanoceria the building block of the future
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This document summarizes a simulation project on the mechanical properties of nanoceria structures. The project compressed different nanoceria structures using molecular dynamics simulations to determine their Young's modulus. The structures tested included pure ceria with 16,000 and 64,000 ions, ceria with oxygen vacancies, and an irradiated 64,000 ion structure. The 64,000 ion pure structure had the highest Young's modulus at 70 GPa, while the irradiated structure was weakest at 38 GPa. Future work could examine slip planes, different shapes, and applications in biomedicine and catalysis.
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Is Nanoceria the building block of the future
- 1. Is Nanoceria the building block of the future? A project conducted by Luke Moore, supervised by Dr. Dean Sayle
- 2. Content of this presentation • What Nanoceria is and why are we researching it? • Discussion of the project • Critiques of the projects methods • Analysis of results of the project • Future work
- 4. What is Nanoceria? Why is it interesting? • Ceria is the name given to the substance CeO2 • Nanoceria is an arrangement of CeO2 whose size is on the nanoscale • It is an exceptionally versatile substance • Catalytic activity • Biomedical applications • (New area) Structural engineering applications?
- 5. The project • Simulation on a supercomputer • Compression of different Ceria nanostructures • 16,000 ion pure CeO2 • 16,000 ion with oxygen vacancies • 64,000 ion pure CeO2 • 64,000 ion irradiated structure • Determine Young’s Modulus for each structure, which is stronger?
- 6. Assumptions from simulation • The simulation only includes Newtonian mechanics • Gravitational interactions are neglected, only electrostatic interactions are taken into account • Ewald summation was used to estimate the electrostatic interactions present within the structure • The irradiation of the structure was modelled by imparting a large velocity to one random ion within the structure
- 8. 0 0.5 1 1.5 2 2.5 3 3.5 4 -0.08 -0.07 -0.06 -0.05 -0.04 -0.03 -0.02 -0.01 0 Pressure(GPa) Compression (%/100) 16,000 pure (x,y,z) Average Young’s modulus = 54 GPa
- 9. 0 0.5 1 1.5 2 2.5 3 3.5 4 -0.08 -0.07 -0.06 -0.05 -0.04 -0.03 -0.02 -0.01 0 Pressure(GPa) compression (%/100) 16,000 o vac (x,y,z) Average Young’s modulus = 45 GPa
- 10. 0 1 2 3 4 5 -0.08 -0.07 -0.06 -0.05 -0.04 -0.03 -0.02 -0.01 0 Pressure(GPa) Compression (%/100) 64,000 pure (x,y,z) Average Young’s modulus = 70 GPa
- 11. 0 0.5 1 1.5 2 2.5 3 -0.08 -0.07 -0.06 -0.05 -0.04 -0.03 -0.02 -0.01 0 Pressure(GPa) Compression (%/100) 64,000 irradiated x Average Young’s modulus = 38 GPa
- 12. Comparison of gradients of each of the average graphs 64,000 irradiated 16,000 pure 16,000 o vac 64,000 pure
- 18. Future work • Slip planes • Changing the shape of the structures • Other applications • Biomedicine • Catalysis