skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Slow relaxation of cascade-induced defects in Fe

Abstract

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.

Authors:
 [1];  [1];  [1];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  2. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Defect Physics (CDP)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1185750
Alternate Identifier(s):
OSTI ID: 1181600
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 5; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Béland, Laurent Karim, Osetsky, Yuri N., Stoller, Roger E., and Xu, Haixuan. Slow relaxation of cascade-induced defects in Fe. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.054108.
Béland, Laurent Karim, Osetsky, Yuri N., Stoller, Roger E., & Xu, Haixuan. Slow relaxation of cascade-induced defects in Fe. United States. doi:10.1103/PhysRevB.91.054108.
Béland, Laurent Karim, Osetsky, Yuri N., Stoller, Roger E., and Xu, Haixuan. Tue . "Slow relaxation of cascade-induced defects in Fe". United States. doi:10.1103/PhysRevB.91.054108. https://www.osti.gov/servlets/purl/1185750.
@article{osti_1185750,
title = {Slow relaxation of cascade-induced defects in Fe},
author = {Béland, Laurent Karim and Osetsky, Yuri N. and Stoller, Roger E. and Xu, Haixuan},
abstractNote = {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.},
doi = {10.1103/PhysRevB.91.054108},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 5,
volume = 91,
place = {United States},
year = {Tue Feb 17 00:00:00 EST 2015},
month = {Tue Feb 17 00:00:00 EST 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share: