@article{56566784c37b4f74819714913f76d90e,
title = "A molecular dynamics survey of grain boundary energy in uranium dioxide and cerium dioxide",
abstract = "Uranium dioxide (UO2) is the primary fuel material that is used in current nuclear reactors. As one of the most fundamental material parameters, grain boundary (GB) energy strongly influences many fuel properties, and the influences depend on the characters and properties of individual GBs. Using molecular dynamics simulations, a high throughput survey of GB energy in UO2 was carried out for the purpose of elucidating the roles of GB geometry such as misorientation and inclination, as well as the bonding nature of UO2, in affecting GB energy. GB energies in CeO2 were calculated as well for comparison with UO2 to investigate the generality of GB energy anisotropy in fluorite phase oxides. The results show significant GB energy anisotropy in both UO2 and CeO2 that is associated with the cubic symmetry of the fluorite structure. More interestingly, the GB anisotropy is found to be dependent not only on the crystal structure but also the ionic bonding. As such, the GB energy anisotropy in fluorite oxides has significant differences compared with that in fcc metals. The data obtained and the increased knowledge on GB anisotropy will facilitate GB engineering for nuclear fuels with improved properties.",
keywords = "CeO, UO, anisotropy, grain boundary energies, molecular dynamics",
author = "Yongfeng Zhang and Hansen, {Evan D.} and Tim Harbison and Sean Masengale and Jarin French and Larry Aagesen",
note = "Funding Information: The authors gratefully acknowledge preliminary calculations and foundational efforts contributed by fellow students from Brigham‐Young University‐Idaho on this project, including Axel Seoane, Chandler Williams, Joseph Carmack, John‐Michael Bradley, Emily Togaga'e, Tyler Trogden, William Ireland, Caleb Spear, Eric Sprouse, and Eric Bridenstine. The authors Zhang and Aagesen thank the DOE NEAMS program for support. The Author Zhang thank Dr. Xianming Bai in Virginia Tech for sharing the potential file for CeO. The authors Hansen, Harbison, Masengale, and French also express thanks to the Research and Business Development Center and Stephen and Kit Dorrough for support. 2 Funding Information: The authors gratefully acknowledge preliminary calculations and foundational efforts contributed by fellow students from Brigham-Young University-Idaho on this project, including Axel Seoane, Chandler Williams, Joseph Carmack, John-Michael Bradley, Emily Togaga'e, Tyler Trogden, William Ireland, Caleb Spear, Eric Sprouse, and Eric Bridenstine. The authors Zhang and Aagesen thank the DOE NEAMS program for support. The Author Zhang thank Dr. Xianming Bai in Virginia Tech for sharing the potential file for CeO2. The authors Hansen, Harbison, Masengale, and French also express thanks to the Research and Business Development Center and Stephen and Kit Dorrough for support. Publisher Copyright: {\textcopyright} 2022 The American Ceramic Society.",
year = "2022",
month = jun,
doi = "10.1111/jace.18340",
language = "English",
volume = "105",
pages = "4471--4486",
journal = "Journal of the American Ceramic Society",
issn = "0002-7820",
publisher = "Wiley-Blackwell",
number = "6",
}