TY - JOUR
T1 - Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO2
AU - Williams, Nicholas R.
AU - Molinari, Marco
AU - Parker, Stephen C.
AU - Storr, Mark T.
N1 - No record of this in Eprints. HN 15/11/2017
PY - 2015/3/1
Y1 - 2015/3/1
N2 - We apply atomistic simulation techniques to address whether oxygen shows higher diffusivity at the grain boundary region compared to that in bulk UO2, and whether the relative diffusivity is affected by the choice of the grain boundary. We consider coincident site lattice grain boundaries, Σ3, Σ5, Σ9, Σ11 and Σ19, expressing the {n n 1}, {n 1 1}, and {n 1 0} surfaces, and evaluate the extent that the grain boundary structures affect the diffusion of oxygen. We found that oxygen diffusion is enhanced at all boundaries and in the adjacent regions, with strong dependence on the temperature and local structure.
AB - We apply atomistic simulation techniques to address whether oxygen shows higher diffusivity at the grain boundary region compared to that in bulk UO2, and whether the relative diffusivity is affected by the choice of the grain boundary. We consider coincident site lattice grain boundaries, Σ3, Σ5, Σ9, Σ11 and Σ19, expressing the {n n 1}, {n 1 1}, and {n 1 0} surfaces, and evaluate the extent that the grain boundary structures affect the diffusion of oxygen. We found that oxygen diffusion is enhanced at all boundaries and in the adjacent regions, with strong dependence on the temperature and local structure.
KW - Oxygen
KW - Atomistic simulations
KW - Coincident site lattices
UR - http://www.scopus.com/inward/record.url?scp=84919632629&partnerID=8YFLogxK
U2 - 10.1016/j.jnucmat.2014.11.120
DO - 10.1016/j.jnucmat.2014.11.120
M3 - Article
AN - SCOPUS:84919632629
VL - 458
SP - 45
EP - 55
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
SN - 0022-3115
ER -