Formation and behaviors of helium bubbles in Li4SiO4: A molecular dynamics simulation

SG Ma and T Gao and XJ Chen and CJ Xiao and TC Lu and X Jiang, COMPUTATIONAL MATERIALS SCIENCE, 169, 109104 (2019).

DOI: 10.1016/j.commatsci.2019.109104

Molecular dynamics simulations were conducted to investigate the formation and behaviors of helium bubbles in Li4SiO4. We found that a single helium atom easily moved to a lithium vacancy with minimal energy, and helium dimers were also observed in Li4SiO4. The temperature directly influenced the formation and diffusion of helium, and helium atoms aggregated and formed helium bubbles at a temperature of 700 K. The release of helium bubbles at several temperatures was simulated to analyze the effects of helium bubble release on the Li(4)SiO(4 )surface. The temperature was also important factor influencing the recovery of defects. These results will be useful for establishing a physical model of irradiation-induced microstructure evolution inside tritium breeding material and provide a good reference for understanding the initial stage of helium bubble formation and growth in Li4SiO4.

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