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

Thank you

Any questions?