atomic scale modelling of zirconium alloys and hydrogen in zirconium
DESCRIPTION
Atomic Scale Modelling of Zirconium Alloys and Hydrogen in Zirconium . By Simon Lumley. Supervised by Dr Mark Wenman , Prof. Robin Grimes and Dr Paul Chard- Tuckey. Modelling Zirconium. Introduction: why model zirconium and hydrogen? Methods: density functional theory. - PowerPoint PPT PresentationTRANSCRIPT
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Atomic Scale Modelling of Zirconium Alloys and Hydrogen in Zirconium By Simon Lumley
Supervised by Dr Mark Wenman, Prof. Robin Grimes and Dr Paul Chard-Tuckey
![Page 2: Atomic Scale Modelling of Zirconium Alloys and Hydrogen in Zirconium](https://reader036.vdocuments.mx/reader036/viewer/2022081420/56816350550346895dd3f0fe/html5/thumbnails/2.jpg)
Modelling Zirconium
•Introduction: why model zirconium and hydrogen?
•Methods: density functional theory.
•Results: alloy solution energies.
•Results: lattice Strains.
•Future work.
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Introduction: Zirconium
•The main component in the Zircaloy series of metals.
•Zircaloy is used in PWR, BWR and CANDU reactors.
•Its main use is as a fuel cladding material.
A PWR fuel assembly being placed into storage.
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Introduction: Why Zirconium?
•Adequate mechanical and thermal properties.
•Good corrosion resistance.
•Low thermal neutron capture cross-section.
•But...It is subject to hydrogen embrittlement.
An optical micrograph of Zircaloy after heavy exposure to hydrogen.
Kim YS, Ahn SB, Cheong YM. J. Alloys Cmpds. 2007;429:221-226.
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Introduction: Zirconium Alloys
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Methods: Density Functional Theory
Kinetic Energy
Potential
Many Body Interaction
Electron Density Interaction
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Methods: Solution Energies•The following cells were modelled in VASP:
• Done for niobium, tin and yttrium. Substitutional cells contained 54 atoms in total (1.85 at%).
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Results: Solution Energies – Nb and Y
0.536 eV
-0.135 eV
0.178 eV
0.287 eV
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Results: Solution Energies – Sn
-1.430 eV
-1.229 eV
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Methods: Solution Energies - Intermetallics
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Results: Solution Energies – Sn
0.2909 eV
0.3817 eV
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Results: Lattice Strains
Y
SnNb
VCr
Fe
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Future Work
• Extending solution energy calculations to other elements.
• Can we model hydrogen binding with intermetallic
phases?
• Does the lattice strain play a role in this?
• Do intermetallic compounds provided a location for
hydrogen to be absorbed.
Thank you for your time.
Any Questions?