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arXiv · 2403.12261

Grain Boundary Defect Production during Successive Displacement Cascades on a Tungsten Surface

Yang Zhang·Anus Manzoor·Predrag Krstic·Jaime Marian·Jason R. Trelewicz
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Abstract

The interaction of radiation defects with grain boundaries (GBs) governs damage tolerance in refractory materials for extreme environments. Tungsten (W), a leading plasma-facing material for fusion, will be subjected to coupled ion and neutron irradiation that degrades both surface and bulk properties. In this study, molecular dynamics (MD) simulations are employed to examine defect evolution under successive 1 keV displacement cascades at a W surface in nano-bicrystals containing Sigma3 and Sigma5 symmetric tilt GBs. The free surface biases interstitial accumulation toward surface planes, reducing bulk interstitial populations, while vacancy saturation is driven by cascade overlap. When cascades indirectly interact with GBs, defect accumulation becomes strongly dependent on GB character. The higher energy Sigma5 boundary acts as a more effective defect sink for interstitials relative to the coherent Sigma3 boundary. This behavior arises from its larger interstitial segregation energy and enhanced strain field, which promote trapping via thermal migration and focused collision sequences. The deeper trap states of the Sigma5 GB suppress interstitial emission and limit recovery, whereas the shallower traps and mobile crowdion configurations in Sigma3 GBs enable dynamic defect recombination. These results highlight the critical role of GB structure and grain size in controlling radiation damage evolution in tungsten with behavior that applies broadly to refractory BCC metals.

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Yang Zhang, Anus Manzoor, Predrag Krstic, Jaime Marian, Jason R. Trelewicz. 2026-07-15. Grain Boundary Defect Production during Successive Displacement Cascades on a Tungsten Surface. https://arxiv.org/abs/2403.12261

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