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Energetics of Cs defects at Sigma3 grain boundaries of 3C-SiC has beenstudied using density functional theory to understand the role of the grainboundaries in Cs diffusion and its eventual release from the tristructuralisotropic fuel particles (TRISO). Cs is shown to be much more stable at theSigma3 grain boundary than in bulk of SiC with a significant decrease (7-17eV)in the formation energies at the grain boundaries than in bulk. It is found tohave even lower formation energies than those of Ag at the Sigma3 grainboundaries, while this trend was opposite in the bulk SiC as demonstratepreviously from similar density functional theory calculations. Based on theseresults, a possible route to control Cs release from SiC layer viagrain-boundary-engineering is suggested.

Energetics of Cs in Sigma3 grain boundary of 3C-SiC