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- Keyword
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- Alloy 800; Fe-Cr-Ni Alloy; Metal Oxides; Oxide Film Formation; Metal Dissolution; Interfacial Reactions; Electrochemical Reactions; Water Radiolysis; gamma-Radiation; Steady-state radiolysis; (1)
- Density-functional theory (1)
- Exchange-correlation charge distribution (1)
- Exchange-correlation potential (1)
- Optimized effective potential (1)
Articles 1 - 2 of 2
Full-Text Articles in Physics
Gamma-Radiation Induced Corrosion Of Alloy 800, Mojtaba Momeni
Gamma-Radiation Induced Corrosion Of Alloy 800, Mojtaba Momeni
Electronic Thesis and Dissertation Repository
This thesis presents a newly developed mechanism and predictive model for the corrosion of Alloy 800. The Fe-Cr-Ni Alloy (Incoloy 800) is mainly used for steam generator (SG) tubing in CANDU and PWR reactors and is a candidate material for the proposed Canadian Supercritical Water Reactor (SCWR) in which it will be exposed to extreme conditions of high radiation flux and large temperature gradients. The influence of gamma radiation and water chemistry conditions on the corrosion behaviour of Alloy 800 are studied in this work. Ionizing radiation creates reducing (•eaq–, •H, •O2-) and oxidizing …
Construction And Analysis Of Accurate Exchange-Correlation Potentials, Sviataslau V. Kohut
Construction And Analysis Of Accurate Exchange-Correlation Potentials, Sviataslau V. Kohut
Electronic Thesis and Dissertation Repository
Practical Kohn–Sham density-functional calculations require approximations to the exchange-correlation energy functional, EXC[ρ], or the exchange-correlation potential, vXC(r), defined as the functional derivative of EXC[ρ] with respect to the electron density, ρ. This thesis focuses on the following problems: (i) development of approximate exchange-correlation potentials by modelling the exchange-correlation charge distribution; (ii) accurate approximation of functional derivatives of orbital-dependent functionals; (iii) generation of exchange-correlation potentials from many-electron wavefunctions; (iv) analysis of accurate exchange-correlation potentials in atoms and molecules.
The advantage of modelling the exchange-correlation potential through the exchange-correlation …