Effect of fission products on tensile strength of UO2 Σ3 (111)/1 1 ¯ 0 and UO2 Σ11 (1 1 ¯ 3)/110 grain boundaries from first-principles study

Key Points

• Fission products markedly decrease the tensile strength of UO2 grain boundaries, indicating critical material behavior under stress.
• The tensile strength of UO2 Σ3 and Σ11 grain boundaries shows distinct responses to fission product incorporation.
• Evaluations used first-principles computational methods to derive tensile strength predictions from atomic interactions.
• These findings may inform the design of nuclear fuel materials, with a need for further verification in broader contexts.