First-principles calculation of mechanical properties of simulated debris ZrUO

Itakura, Mitsuhiro  ; Nakamura, Hiroki  ; Kitagaki, Toru  ; Hoshino, Takanori ; Machida, Masahiko  

To elucidate the mechanical properties of fuel debris inside the Fukushima Daiichi Nuclear Power Plant, we use first-principles calculations to evaluate mechanical properties of cubic ZrUO, which is a main component of the fuel debris. We focus on the dependence of mechanical properties on the fraction x of zirconium, compare our results with recent experiment of simulated debris, in which dependences of elastic moduli and fracture toughness on the ZrO content showed deviation from a simple linear relation. We show that elastic moduli drop at around x=0.25 and increase again for larger values of x, as has been observed in experiments. The reason of the drop is a softening owing to disordered atomistic structures induced by the solute zirconium atoms. We also find that stress-strain curves for the x=0.125 case show marked hysteresis owing to the existence of many meta-stable states. We show that this hysteresis leads to slightly increased fracture toughness, but it is not enough to account for the significant increase of fracture toughness observed in experiments.