Small-Angle Twist Grain Boundaries as Sinks for Point Defects

Scientific Reports
Hao Jiang, Izabela Szlufarska

Abstract

It is known that grain boundaries (GBs) provide sinks for defects induced into a solid by irradiation. At the same time radiation can change the atomic structure and chemistry of GBs, which in turn impacts the ability of GBs to continue absorbing defects. Although a number of studies have been reported for tilt GBs acting as defect sinks, the questions of how twist GBs evolve to absorb non-equilibrium concentrations of defects and whether GBs saturate as defect sinks for typical irradiation conditions have remained largely unanswered. Here, we used a combination of molecular dynamics and grand canonical Monte Carlo simulations to determine how twist GBs accommodate point defects. We used SiC and {001} and {111} twist GBs as model systems. We found that diffusion of defects along GBs in this material is slow and for most experimentally relevant conditions point defects will accumulate at twist GBs, driving structural and chemical evolution of these interfaces. During irradiation, screw dislocations within GB planes absorb interstitials by developing mixed dislocation segments that climb. Formation of mixed dislocations occurs either by nucleation of interstitial loops or by faulting/unfaulting of stacking faults. Both types of t...Continue Reading

References

May 23, 2013·Nature Communications·Timofey FrolovYuri Mishin
Oct 29, 2013·Physical Review Letters·Chao JiangIzabela Szlufarska

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Citations

May 27, 2020·Nature Materials·Xing WangIzabela Szlufarska

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Methods Mentioned

BETA
neutron capture
electron microscopy

Software Mentioned

LAMMPS
GCMC
Ovito

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