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

Title: MEAN FIeld RATE THEORY AND OBJECT KINETIC MONTE CARLO: A COMPARISON OF KINETIC MODELS

Abstract

The multiscale modeling scheme encompasses models from the atomistic to the continuum scale. Phenomena at the mesoscale are typically simulated using reaction rate theory (RT), Monte Carlo (MC), or phase field models. These mesoscale models are appropriate for application to problems that involve intermediate-length scales, and timescales from those characteristic of diffusion to long-term microstructural evolution (~s to years). Although the rate theory and Monte Carlo models can be used simulate the same phenomena, some of the details are handled quite differently in the two approaches. Models employing the rate theory have been extensively used to describe radiation-induced phenomena such as void swelling and irradiation creep. The primary approximations in such models are time and spatial averaging of the radiation damage source term, and spatial averaging of the microstructure into an effective medium. Kinetic Monte Carlo models can account for these spatial and temporal correlations; their primary limitation is the computational burden, which is related to the size of the simulation cell. Even with modern computers, the maximum simulation cell size and the maximum dose (typically much less than 1 dpa) that can be simulated are limited. In contrast, even very detailed RT models can simulate microstructural evolution for dosesmore » up 100 dpa or greater in clock times that are relatively short. Within the context of the effective medium, essentially any defect density can be simulated. A direct comparison of RT and object kinetic MC simulations has been made in the domain of point defect cluster dynamics modeling, which is relevant to the evolution (both nucleation and growth) of radiation-induced defect structures. Overall, the agreement between the two methods is best for irradiation conditions that produce a high density of defects (lower temperature and higher displacement rate) and for materials that have a relatively high density of fixed sinks such as dislocations.« less

Authors:
 [1];  [1];  [2];  [3]
  1. ORNL
  2. EDF R&D, Clamart, France
  3. Universite de Lille
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC); USDOE Office of Nuclear Energy (NE)
OSTI Identifier:
972725
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Nuclear Materials
Additional Journal Information:
Journal Volume: 382; Journal Issue: 2-3
Country of Publication:
United States
Language:
English

Citation Formats

Stoller, Roger E, Golubov, Stanislav I, Domain, C., and Becquart, C. S.. MEAN FIeld RATE THEORY AND OBJECT KINETIC MONTE CARLO: A COMPARISON OF KINETIC MODELS. United States: N. p., 2008. Web. doi:10.1016/j.jnucmat.2008.08.047.
Stoller, Roger E, Golubov, Stanislav I, Domain, C., & Becquart, C. S.. MEAN FIeld RATE THEORY AND OBJECT KINETIC MONTE CARLO: A COMPARISON OF KINETIC MODELS. United States. https://doi.org/10.1016/j.jnucmat.2008.08.047
Stoller, Roger E, Golubov, Stanislav I, Domain, C., and Becquart, C. S.. 2008. "MEAN FIeld RATE THEORY AND OBJECT KINETIC MONTE CARLO: A COMPARISON OF KINETIC MODELS". United States. https://doi.org/10.1016/j.jnucmat.2008.08.047.
@article{osti_972725,
title = {MEAN FIeld RATE THEORY AND OBJECT KINETIC MONTE CARLO: A COMPARISON OF KINETIC MODELS},
author = {Stoller, Roger E and Golubov, Stanislav I and Domain, C. and Becquart, C. S.},
abstractNote = {The multiscale modeling scheme encompasses models from the atomistic to the continuum scale. Phenomena at the mesoscale are typically simulated using reaction rate theory (RT), Monte Carlo (MC), or phase field models. These mesoscale models are appropriate for application to problems that involve intermediate-length scales, and timescales from those characteristic of diffusion to long-term microstructural evolution (~s to years). Although the rate theory and Monte Carlo models can be used simulate the same phenomena, some of the details are handled quite differently in the two approaches. Models employing the rate theory have been extensively used to describe radiation-induced phenomena such as void swelling and irradiation creep. The primary approximations in such models are time and spatial averaging of the radiation damage source term, and spatial averaging of the microstructure into an effective medium. Kinetic Monte Carlo models can account for these spatial and temporal correlations; their primary limitation is the computational burden, which is related to the size of the simulation cell. Even with modern computers, the maximum simulation cell size and the maximum dose (typically much less than 1 dpa) that can be simulated are limited. In contrast, even very detailed RT models can simulate microstructural evolution for doses up 100 dpa or greater in clock times that are relatively short. Within the context of the effective medium, essentially any defect density can be simulated. A direct comparison of RT and object kinetic MC simulations has been made in the domain of point defect cluster dynamics modeling, which is relevant to the evolution (both nucleation and growth) of radiation-induced defect structures. Overall, the agreement between the two methods is best for irradiation conditions that produce a high density of defects (lower temperature and higher displacement rate) and for materials that have a relatively high density of fixed sinks such as dislocations.},
doi = {10.1016/j.jnucmat.2008.08.047},
url = {https://www.osti.gov/biblio/972725}, journal = {Journal of Nuclear Materials},
number = 2-3,
volume = 382,
place = {United States},
year = {2008},
month = {1}
}