Molecular dynamics study on threshold displacement energies in Fe-Cr alloys

JW Fu and WY Ding and MJ Zheng and XD Mao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 419, 1-7 (2018).

DOI: 10.1016/j.nimb.2018.01.015

The threshold displacement energies (E-d) of Fe and Cr atoms in Fe-Cr alloys with Cr contents ranging from 0% to 21% have been obtained with molecular dynamics (MD) method. The values of Ed have been calculated along the three high-symmetry crystallographic directions 001, 011 and 111, a slightly 2 tilt from these directions, and a high-index crystallographic directions 135. The results showed that 0 1 1 crystallographic direction had the highest E-d among the three high- symmetry directions in each Cr content alloy. Fe-9Cr had higher weighted average E-d than the other Cr content alloys for both Fe and Cr PKA due to its statistically high E-d along the 0 1 1 crystallographic direction up to 44.3 eV. And the statistical analysis on the primary damage configuration demonstrated that < 110 >(Fe-Fe) dumbbells were the dominant defect structures after relaxation. These data can enrich the database of E-d in Fe-Cr alloys and have potential applications in guiding the optimization design of radiation-resistant RAFM steels.

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