Modeling Radiation Damage in Nanostructured Ferritic Alloys: Helium Bubble Precipitation on Oxide Nanofeatures
Nellis, Christopher Evan
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The requirements for the next generation of nuclear reactors call for more radiation tolerant materials. One such material, nanostructured ferritic alloys (NFA) are a candidate material for use in cladding. The radiation tolerance of NFAs comes from the high number density of small oxide nanofeatures composed of Y, Ti, and O. These oxide nanofeatures or nano-oxides act as alternative nucleation sites for bubbles of transmutation He, thus preventing the accumulation of He atoms at the grain boundaries which would embrittle the metal. To further study the material, a mean-field rate theory model (MF-RTM) was created to simulate the radiation-induced segregation (RIS) of the alloy components Y, Ti, and O to the grain boundaries. Later, a kinetic Monte Carlo model (KMC) was made that replicated the results from the rate theory for the radiation induced segregation. Then the KMC model was modified to study the nano-oxide behavior in a range of different behaviors; the nano-oxide precipitation kinetics during heat treatment, resistance to dissolution under irradiation regimes similar to reactor conditions, and ability to trap He bubbles on the nano-oxide surfaces rather than the grain boundary. This KMC model is more complex than others as it includes 5 different atomic species (Fe, Y, Ti, O, and He) which migrate through three different mechanisms. Findings from the precipitation heat treatments were able to replicate the size, number density, and composition of nano-oxides from experiments and determined vacancy trapping at oxide interfaces was a significant for the NFA's coarsening resistance as opposed to interference from dislocations. In the irradiation simulations, the resistance of the nano-oxides to dissolution was confirmed and found the excess vacancy population plays an important role in healing the nano-oxides. He bubbles formed in the KMC simulations were found to preferentially form at the oxide interfaces, particularly the <111> interface, rather than the grain boundary and the characteristics of the He bubbles match expectations from literature. In the development of the KMC model, new insights into steady-state detection concepts were also found. A new type of steady-state detection (SSD) algorithm is described. Additionally, a method of forecasting the number of data points needed to make an accurate determination of steady-state, a 'predicting the pre-requisite to steady state detection' (ppSSD), is explored.
General Audience Abstract
Nuclear reactors need more radiation tolerant materials in the future, such as nanostructured ferritic alloys (NFA), used for nuclear fuel rod cladding, whose large amount of nanometer sized oxide particles contribute substantially to the radiation resistance of the metal overall. A mean-field rate theory method(MF-RTM) and a Kinetic Monte Carlo (KMC) computer model were made to study radiation induced segregation in the material. A more complex 5 element (Fe, Y, Ti, O, and He) KMC code was later developed to study the influence of the oxides at high temperatures and dose rates to gain insight into the causes the oxides remarkable thermal stability and resistance to irradiation. At all stages, the KMC model was able to replicate material behavior under high temperature heat treatment and irradiation. The model was used to simulate the formation of these oxides under different temperatures during their initial processing to gain more knowledge on how the oxide characteristics (size and number density) are influenced by temperature so we can tailor the processing method to achieve an ideal distribution of oxides in the material. Additionally, a mechanism for the oxides resistance to high temperature coarsening unrelated to the expected one caused by dislocations. The irradiation resistance of oxides to dissolution from irradiation was also investigated. While experimental measurements give a before and after picture of a material that underwent irradiation, the KMC can show the time evolution of the oxide size with increasing irradiation damage so the mechanisms behind the radiation resistance can be understood. The oxides remained stable at all temperatures and dose rates. Excess vacancies were found to play an important role in stabilizing the oxides against radiation damage. The KMC model also confirmed the ability of the oxides to trap transmutation He at the interfaces rather than the grain boundary and observed the process of He bubble nucleation. The He bubble form at the <111> oxide interface and they possess similar characteristics of He bubbles expected from literature. Additionally, a novel steady-state detection (SSD) algorithm was developed that can be used for long-term simulations and a method to determine how many data points the algorithm needs to accurately detect steady state is described here.
- Doctoral Dissertations