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

Nakashima, Kenichi; Stoller, Roger E.; Xu, Haixuan

doi:10.1088/0953-8984/27/33/335401

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

Journal Article · Tue Aug 04 00:00:00 EDT 2015 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/27/33/335401· OSTI ID:1213332

Nakashima, Kenichi ^[1]; Stoller, Roger E. ^[2]; Xu, Haixuan ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Central Research Institute of Electric Power Industry, Komae-shi, Tokyo (Japan)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)

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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1213332

Alternate ID(s):: OSTI ID: 22505547

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 33 Vol. 27; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited By (3)

Ab initio threshold displacement energies in iron Olsson, P.; Becquart, C. S.; Domain, C. Materials Research Letters, Vol. 4, Issue 4 https://doi.org/10.1080/21663831.2016.1181680	journal	May 2016
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Ab initio threshold displacement energies in iron Olsson, P.; Becquart, C. S.; Domain, C. Taylor & Francis https://doi.org/10.6084/m9.figshare.3383728.v1	text	January 2016

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