Publications

2024

  • Maron, M., Li, Y., Lalani, I., Baker, K., Flores, B. R., Black, T., Hollenbeck, J., Ghoniem, N., & Po, G. (2024). Spatially-resolved cluster dynamics modeling of irradiation growth. International Journal of Plasticity, 177, 103989. https://doi.org/10.1016/j.ijplas.2024.103989
    Abstract

    We develop here a spatially resolved, three-dimensional continuum model coupling cluster dynamics (SR-CD) and crystal plasticity to investigate irradiation growth in zirconium. The model uses scale separation to divide the population of the irradiation cluster into mobile and immobile families. Small interstitial and vacancy clusters are modeled using anisotropic reaction–diffusion equations. Among the immobile clusters, an atomistically-informed vacancy cluster to vacancy loop transition is taken into account. The coupling between the evolution equation of CD and the plastic deformation of the material is two-fold, with stress-informed bias factors and local inelastic strains computed from the evolution of the evolving cluster population. The numerical implementation of the model utilizes the finite element method to analyze both single-crystal and polycrystalline samples. The growth strains that are computed align well with the experimental data provided by Carpenter for single-crystal Zr. Furthermore, the transformation of a vacancy cluster into a complete vacancy loop, occurring at a size of 14 nm, is in agreement with experimental observations and atomistic simulations. The density, size, and growth rate of the dislocation loops, denoted as 〈c〉 and 〈a〉, also exhibit good agreement with transmission electron microscopy (TEM) analysis of irradiated Zr and its alloys. Our findings demonstrate that there is a spatial correlation between the growth of these dislocation loops and growth strains, significantly influenced by the crystal size. To explain the expansion of the 〈a〉 axis and the contraction of the 〈c〉 axis in irradiated Zr, it is necessary to consider the diffusion anisotropy difference (DAD) of mobile interstitial species. We show that the PWR Kearns parameters, specifically fr = 0.63, ft = 0.32, fa = 0.05, confer enhanced irradiation resistance to Zr along the principal directions when compared to single crystals. Additionally, reducing the grain size to nanograins further enhances the resistance to irradiation-induced growth, particularly along the direction with the highest volume fraction of basal poles [0001].

    BibTeX
    @article{Maron-2024-src,
  title = {Spatially-resolved cluster dynamics modeling of irradiation growth},
  journal = {International Journal of Plasticity},
  volume = {177},
  pages = {103989},
  year = {2024},
  month = jun,
  issn = {0749-6419},
  doi = {10.1016/j.ijplas.2024.103989},
  url = {https://www.sciencedirect.com/science/article/pii/S0749641924001165},
  author = {Maron, Matthew and Li, Yang and Lalani, Inam and Baker, Kristopher and Flores, Benjamin Ramirez and Black, Thomas and Hollenbeck, James and Ghoniem, Nasr and Po, Giacomo},
  keywords = {Spatially resolved, Cluster dynamics, Crystal plasticity, Polycrystal, Irradiation growth, Zirconium}
}

Presentations

2024

  • Marian, J., & Trelewicz, J. (2024). Integrated Thermomechanical Model of First Wall Components Under Evolving Chemistry and Microstructure During Fusion Reactor Operation: ThermChem-FW. invited talk, 2024 SciDAC-5 Principal Investigator (PI) Meeting, Rockville, Maryland. https://thermchem-fw.github.io/assets/documents/2024-07-marian-scidac-pi-meeting.pdf
    BibTeX
    @misc{2024-07-marian-scidac-pi-meeting,
  author = {Marian, Jaime and Trelewicz, Jason},
  howpublished = {invited talk, 2024 SciDAC-5 Principal Investigator (PI) Meeting, Rockville, Maryland},
  title = {Integrated Thermomechanical Model of First Wall Components Under Evolving Chemistry and Microstructure During Fusion Reactor Operation: ThermChem-FW},
  year = {2024},
  month = {16--18 July}
}

Other Documents

2023

  • Marian, J., Trelewicz, J., Szlufarska, I., Po, G., Cereceda, D., Cusentino, M. A., Sargsyan, K., Setyawan, W., Bernholdt, D., Humrickhouse, P., Permann, C., & Spencer, B. (2023). Integrated Thermomechanical Model of First Wall Components Under Evolving Chemistry and Microstructure During Fusion Reactor Operation (ThermChem-FW). Proposal to the U. S. Dept. of Energy, Office of Science, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research, funding opportunity announcement DE-FOA-0002924, Scientific Discovery Through Advanced Computing (SCiDAC) - FES Partnerships. https://thermchem-fw.github.io/assets/documents/thermochem-fw-proposal-2023.pdf
    BibTeX
    @misc{thermochem-fw-proposal-2023,
  author = {Marian, Jaime and Trelewicz, Jason and Szlufarska, Izabela and Po, Giacomo and Cereceda, David and Cusentino, Mary Alice and Sargsyan, Khachik and Setyawan, Wahyu and Bernholdt, David and Humrickhouse, Paul and Permann, Cody and Spencer, Benjamin},
  howpublished = {Proposal to the U. S. Dept. of Energy, Office of Science, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research, funding opportunity announcement DE-FOA-0002924, Scientific Discovery Through Advanced Computing (SCiDAC) - FES Partnerships},
  title = {Integrated Thermomechanical Model of First Wall Components Under Evolving Chemistry and Microstructure During Fusion Reactor Operation  (ThermChem-FW)},
  year = {2023},
  note = {Note: this version does not include scope changes in response to budget changes at award time.}
}