Is Nanoceria the building block of the future?
A project conducted by Luke Moore, supervised by Dr. Dean Sayle
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
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?
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?
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
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
Pre
ssu
re (
GPa
)
Compression (%/100)
16,000 pure (x,y,z)
Average Young’s modulus = 54 GPa
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
Pre
ssu
re (
GPa
)
compression (%/100)
16,000 o vac (x,y,z)
Average Young’s modulus = 45 GPa
0
1
2
3
4
5
-0.08 -0.07 -0.06 -0.05 -0.04 -0.03 -0.02 -0.01 0
Pre
ssu
re (
GPa
)
Compression (%/100)
64,000 pure (x,y,z)
Average Young’s modulus = 70 GPa
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
Pre
ssu
re (
GPa
)
Compression (%/100)
64,000 irradiated x
Average Young’s modulus = 38 GPa
Comparison of gradients of each of the average graphs
64,000 irradiated
16,000 pure
16,000 o vac
64,000 pure
Future work
• Slip planes
• Changing the shape of the structures
• Other applications
• Biomedicine
• Catalysis