Atomic Scale Modelling of Zirconium Alloys and Hydrogen

Atomic Scale Modelling of Zirconium Alloys and Hydrogen
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This paper explores the use of atomic scale modelling to study zirconium alloys and hydrogen in zirconium. The study is supervised by Dr Mark Wenman, Prof Robin Grimes, and Dr Paul Chard Tuckey. The study covers methods such as density functional theory, alloy solution energies, and lattice strains. Zirconium's importance in the Zircaloy series of metals, which is used in PWR, BWR, and CANDU reactors, and as a fuel cladding material is also discussed.

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About Atomic Scale Modelling of Zirconium Alloys and Hydrogen

PowerPoint presentation about 'Atomic Scale Modelling of Zirconium Alloys and Hydrogen'. This presentation describes the topic on This paper explores the use of atomic scale modelling to study zirconium alloys and hydrogen in zirconium. The study is supervised by Dr Mark Wenman, Prof Robin Grimes, and Dr Paul Chard Tuckey. The study covers methods such as density functional theory, alloy solution energies, and lattice strains. Zirconium's importance in the Zircaloy series of metals, which is used in PWR, BWR, and CANDU reactors, and as a fuel cladding material is also discussed.. The key topics included in this slideshow are Zirconium alloys, hydrogen, atomic scale modelling, density functional theory, lattice strains,. Download this presentation absolutely free.

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1. 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

2. Modelling Zirconium Introduction: why model zirconium and hydrogen? Methods: density functional theory. Results: alloy solution energies. Results: lattice Strains. Future work.

3. 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.

4. 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.

5. Introduction: Zirconium Alloys

6. Methods: Density Functional Theory Kinetic Energy Potential Many Body Interaction Electron Density Interaction

7. 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%).

8. Results: Solution Energies Nb and Y 0.536 eV -0.135 eV 0.178 eV 0.287 eV

9. Results: Solution Energies Sn -1.430 eV -1.229 eV

10. Methods: Solution Energies - Intermetallics

11. Results: Solution Energies Sn 0.2909 eV 0.3817 eV

12. Results: Lattice Strains Y Sn Nb V Cr Fe

13. 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?