Mean field rate theory and object kinetic Monte Carlo: A comparison of kinetic models

Stoller, R.E.; Golubov, S.I.; Domain, Christophe; Becquart, Charlotte

doi:10.1016/j.jnucmat.2008.08.047

Cited by 139 publications

(94 citation statements)

References 15 publications

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“…work by Stoller et al 47 or Rottler et al 48 ) that the point defect absorption rate of sinks, such as dislocations, is spatially homogeneous, with the spatial heterogeneity being subsumed into model parameters. Using the methodology outlined and validated above, it is now possible to compute more accurate values of point defect absorption rates by sinks without resorting to parameters.…”

Section: Applicationsmentioning

confidence: 99%

Method to account for arbitrary strains in kinetic Monte Carlo simulations

et al. 2013

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We present a method for efficiently recomputing rates in a kinetic Monte Carlo simulation when the existing rate catalog is modified by the presence of a strain field. We use the concept of the dipole tensor to estimate the changes in the kinetic barriers that comprise the catalog, thereby obviating the need for recomputing it from scratch. The underlying assumptions in the method are that linear elasticity is valid, and that the topology of the underlying potential energy surface (and consequently, the fundamental structure of the rate catalog) is not changed by the strain field. As a simple test case, we apply the method to a single vacancy in zirconium diffusing in the strain field of a dislocation, and discuss the consequences of the assumptions on simulating more complex materials.

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Section: Applicationsmentioning

confidence: 99%

Method to account for arbitrary strains in kinetic Monte Carlo simulations

et al. 2013

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“…A collision occurs at the atomic level (10 À15 s, 10 À10 m) and is responsible for microstructure evolution (10 À4 m) that can take long time to achieve (10 9 s). Atomic scale computer simulations, mainly provided by the Molecular Dynamics technique, has clearly demonstrated that the spatial distribution of primary defects (self interstitial atoms, dumbbells, vacancies and clusters) at the end of a displacement cascade is highly non isotropic over few tens of nanometers [9][10][11]. On the other hand, theoretical studies within the mean field approximation framework and Kinetic Monte Carlo simulations have clearly proved that the long-term microstructure patterns of irradiated materials are very sensitive to the spatial distribution of primary defects in a high energy displacement cascade [12,13].…”

Section: Introductionmentioning

confidence: 99%

Study of the fragmentation of a displacement cascade into subcascades within the Binary Collision Approximation framework

Lunéville

Siméone

Weber

2011

Journal of Nuclear Materials

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“…SIA clusters in reality form loops, but we assumed that these were spherical because this approximation is valid when clusters are small. 19) We assumed that all the defects are mobile except vacancy clusters because migration energy of vacancy clusters is much larger than that of other types of defects and the migration of vacancy clusters can be ignored. The probability of defect migration v m is given by…”

Section: Annealing Methodsmentioning

confidence: 99%

Kinetic Monte Carlo Annealing Simulation of Cascade Damage in α-Fe

Suzudo

Golubov

Stoller

et al. 2011

Progress in Nuclear Science and Technology

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Molecular dynamics is a useful tool for simulating cascade damage in metals and alloys, but the time scale accessible to molecular dynamics is only about 10 -10 s. Kinetic Monte Carlo can be used to simulate annealing of cascade damage to permit analysis of the longer time evolution of cascade damage. We conducted a series of such annealing simulations in α-Fe. The number of surviving displacements before annealing is ~0.3 of the Norgett-Robinson-Torrens (NRT) value in the case of primary knock-on atoms with energy more than ~10 keV, and it decreased by ~30% during the annealing at 300 K because of recombination of vacancies and self-interstitial atoms. The recombination ratio increased as the annealing temperature increased. These results can be meaningfully applied in models such as mean field reaction rate theory used to simulate long-term radiation damage accumulation. We also demonstrated that 1D motion of small SIA clusters can substantially influence the long-term accumulation of cascade damage.

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Mean field rate theory and object kinetic Monte Carlo: A comparison of kinetic models

Cited by 139 publications

References 15 publications

Method to account for arbitrary strains in kinetic Monte Carlo simulations

Method to account for arbitrary strains in kinetic Monte Carlo simulations

Study of the fragmentation of a displacement cascade into subcascades within the Binary Collision Approximation framework

Kinetic Monte Carlo Annealing Simulation of Cascade Damage in α-Fe

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