TY - JOUR
T1 - Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation
AU - Chiang, Tsu Wu
AU - Chernatynskiy, Aleksandr
AU - Sinnott, Susan B.
AU - Phillpot, Simon R.
N1 - Funding Information:
This work was supported by the DOE-NE Nuclear Energy University Program 10-2258. SBS acknowledges the support of the Air Force Office of Scientific Research through Award number FA9550-12-1-0456.
PY - 2014/5
Y1 - 2014/5
N2 - This work uses atomic-level simulations to analyze the interactions of voids with a grain boundary (GB) in UO2, the ubiquitous fuel material for light water reactors. Specifically, the high-temperature interactions of a (3 1 0) Σ5 tilt GB structure with voids of diameter 1.8 nm are analyzed. We find that the GB tends to move towards the void when they are within a few nm of each other. With increasing temperature, GB migration from greater distances toward to the void is predicted to take place. Both GB pinning to the void and void dissolution at the GB take place. The atomic-level mechanisms and the energetics associated with these processes are characterized.
AB - This work uses atomic-level simulations to analyze the interactions of voids with a grain boundary (GB) in UO2, the ubiquitous fuel material for light water reactors. Specifically, the high-temperature interactions of a (3 1 0) Σ5 tilt GB structure with voids of diameter 1.8 nm are analyzed. We find that the GB tends to move towards the void when they are within a few nm of each other. With increasing temperature, GB migration from greater distances toward to the void is predicted to take place. Both GB pinning to the void and void dissolution at the GB take place. The atomic-level mechanisms and the energetics associated with these processes are characterized.
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U2 - 10.1016/j.jnucmat.2014.01.027
DO - 10.1016/j.jnucmat.2014.01.027
M3 - Article
AN - SCOPUS:84894073701
SN - 0022-3115
VL - 448
SP - 53
EP - 61
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 1-3
ER -