By ‘The Team’ Negative Thermal Expansion - PowerPoint Presentation

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Uploaded On 2019-02-05

By ‘The Team’ Negative Thermal Expansion - PPT Presentation

Negative thermal expansion NTE Displacement of C and N atoms Andrew L Goodwin and Cameron J Kepert Phys Rev B 71 140301 How the model was created Computer modelling of the lattice ID: 750202

double katm zinc cadmium katm double cadmium zinc nte volume cyanide single pressure temperature increased buckingham potential expect diffusion

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Slide1

By ‘The Team’

Negative Thermal Expansion Slide2

Negative thermal expansion (NTE) Slide3

Displacement of C and N atoms

Andrew L. Goodwin and Cameron J.

Kepert

Phys. Rev. B 71, 140301Slide4

How the model was created Slide5
Slide6

Computer modelling of the lattice Slide7

VolumeSlide8

Single Cadmium Cyanide (1)Slide9

Single Cadmium Cyanide (2)Slide10

Double Cadmium CyanideSlide11

Double ZincSlide12

Double ZincSlide13

Total Temperature Double Cadmium Slide14

Effects of Pressure

As temperature increased , we would expect a decrease in volume (NTE)The extent of NTE also varies with pressureWe observed the impact of systematic increases of pressure on volumeWe expect further NTE with increased pressure over the set volume range Slide15

katm

Zinc DoubleSlide16

Double Zinc at 15kATM 200KSlide17

Cadmium Single

katm

katmSlide18

Conclusions

The simulation for both Cadmium and Zinc single configurations are unstable above 5 katm, resulting in implosion The double structures responded as an NTE, until a critical point whereby they began behaving as normal materials (increasing in volume)Slide19

Buckingham potential

Buckingham potential between the cyanide C/N atoms and the Xe guests. This has the form Slide20

Diffusion coefficient against RhoSlide21

Diffusion coefficient against ASlide22

Uses Slide23

Further development

Slide24