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Title: Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe

Journal Article · · Journal of Physics. Condensed Matter
 [1];  [2];  [3]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Central Research Institute of Electric Power Industry, Komae-shi, Tokyo (Japan)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States)
+ Show Author Affiliations

The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in neutron irradiated nuclear materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1:0a₀ to 3:3a₀ have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomic level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a₀ by taking the average of the recombination distances from 80 simulation cases. This value agrees well with the experimental estimate. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1213332
Journal Information:
Journal of Physics. Condensed Matter, Vol. 27, Issue 33; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 16 works
Citation information provided by
Web of Science

References (18)

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Simulation of the low-temperature stage of annealing of radiation defects in BCC iron using the molecular dynamics method journal October 2014
Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes journal October 2011
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives journal October 1999
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method journal December 2005
A new algorithm for Monte Carlo simulation of Ising spin systems journal January 1975
Development of new interatomic potentials appropriate for crystalline and liquid iron journal December 2003
Development of an interatomic potential for phosphorus impurities in  -iron journal June 2004
Frenkel pair recombination radius in copper as a function of temperature journal October 1977

Cited By (3)

Ab initio threshold displacement energies in iron text January 2016
Ab initio threshold displacement energies in iron journal May 2016
Ab initio threshold displacement energies in iron text January 2016

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
point defect recombination
bcc iron
reaction radius