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Title: Simulation of defect evolution in irradiated materials: Role of intracascade clustering and correlated recombination

Abstract

The evolution of damage produced by collision cascades in Fe is studied using both kinetic Monte Carlo (kMC) and rate theory (RT) approaches. The initial damage distribution is obtained from molecular-dynamics simulations of 30 keV recoils in Fe. An isochronal annealing is simulated to identify the different thermally activated mechanisms that govern defect evolution. When clusters form during collision cascades, kMC simulations show that additional recovery peaks should be expected, in comparison to recovery curves obtained under electron irradiation conditions. Detailed kMC and RT simulations reveal that some of these recovery peaks are due to correlated recombinations at low temperature between defects. In particular, we show that under cascade-damage conditions it is possible to observe correlated recombinations between vacancies and self-interstitial clusters. These correlated recombinations cannot be reproduced with a RT model, and therefore kMC and RT differ at low temperature. However, for the conditions presented here, the contribution of correlated recombination is very small and therefore no significant differences are observed at high temperatures between these two models.

Authors:
;  [1]
  1. Departamento de Fisica Aplicada, Universidad de Alicante, 03690 San Vicente del Raspeig (Spain)
Publication Date:
OSTI Identifier:
20951408
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 18; Other Information: DOI: 10.1103/PhysRevB.75.184101; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANNEALING; COLLISIONS; DAMAGE; DEFECTS; ELECTRON BEAMS; INTERSTITIALS; IRON; IRRADIATION; KEV RANGE 10-100; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; RECOMBINATION; SIMULATION; TEMPERATURE RANGE 0065-0273 K; VACANCIES

Citation Formats

Ortiz, C. J., and Caturla, M. J. Simulation of defect evolution in irradiated materials: Role of intracascade clustering and correlated recombination. United States: N. p., 2007. Web. doi:10.1103/PHYSREVB.75.184101.
Ortiz, C. J., & Caturla, M. J. Simulation of defect evolution in irradiated materials: Role of intracascade clustering and correlated recombination. United States. doi:10.1103/PHYSREVB.75.184101.
Ortiz, C. J., and Caturla, M. J. Tue . "Simulation of defect evolution in irradiated materials: Role of intracascade clustering and correlated recombination". United States. doi:10.1103/PHYSREVB.75.184101.
@article{osti_20951408,
title = {Simulation of defect evolution in irradiated materials: Role of intracascade clustering and correlated recombination},
author = {Ortiz, C. J. and Caturla, M. J.},
abstractNote = {The evolution of damage produced by collision cascades in Fe is studied using both kinetic Monte Carlo (kMC) and rate theory (RT) approaches. The initial damage distribution is obtained from molecular-dynamics simulations of 30 keV recoils in Fe. An isochronal annealing is simulated to identify the different thermally activated mechanisms that govern defect evolution. When clusters form during collision cascades, kMC simulations show that additional recovery peaks should be expected, in comparison to recovery curves obtained under electron irradiation conditions. Detailed kMC and RT simulations reveal that some of these recovery peaks are due to correlated recombinations at low temperature between defects. In particular, we show that under cascade-damage conditions it is possible to observe correlated recombinations between vacancies and self-interstitial clusters. These correlated recombinations cannot be reproduced with a RT model, and therefore kMC and RT differ at low temperature. However, for the conditions presented here, the contribution of correlated recombination is very small and therefore no significant differences are observed at high temperatures between these two models.},
doi = {10.1103/PHYSREVB.75.184101},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 18,
volume = 75,
place = {United States},
year = {Tue May 01 00:00:00 EDT 2007},
month = {Tue May 01 00:00:00 EDT 2007}
}