Slow relaxation of cascade-induced defects in Fe

Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E.; Xu, Haixuan

doi:10.1103/PhysRevB.91.054108

Title: Slow relaxation of cascade-induced defects in Fe

Journal Article · Tue Feb 17 04:00:00 UTC 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI: https://doi.org/10.1103/PhysRevB.91.054108 · OSTI ID:1185750

Béland, Laurent Karim ^[1]; Osetsky, Yuri N. ^[1]; Stoller, Roger E. ^[1]; Xu, Haixuan ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science

On-the-fly kinetic Monte Carlo (KMC) simulations are performed to investigate slow relaxation of non-equilibrium systems. Point defects induced by 25 keV cascades in α -Fe are shown to lead to a characteristic time-evolution, described by the replenish and relax mechanism. Then, we produce an atomistically-based assessment of models proposed to explain the slow structural relaxation by focusing on the aggregation of 50 vacancies and 25 self-interstital atoms (SIA) in 10-lattice-parameter α-Fe boxes, two processes that are closely related to cascade annealing and exhibit similar time signature. Four atomistic effects explain the timescales involved in the evolution: defect concentration heterogeneities, concentration-enhanced mobility, cluster-size dependent bond energies and defect-induced pressure. In conclusion, these findings suggest that the two main classes of models to explain slow structural relaxation, the Eyring model and the Gibbs model, both play a role to limit the rate of relaxation of these simple point-defect systems.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185750

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 5 Vol. 91; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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