MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion

Martín-Bragado, Ignacio; Rivera, Alejandro; Valles, G.; Gomez-Selles, J. L.; Caturla, M.J.

doi:10.1016/j.cpc.2013.07.011

Cited by 108 publications

(100 citation statements)

References 58 publications

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“…It allows one to follow relatively large systems (of the u,m 3 order) in timescales as long as hours-days. We have used the new code MMonCa [14], presented at COSIRES 2012, for the comparison of 3 keV He-irradiated W in continuous and pulsed modes at different temperatures. The results clearly indicate that in fact He retention is significantly higher in the case of pulsed irradiation, provided the temperature is high enough (>700 K) to enable vacancy motion.…”

Section: Introductionmentioning

confidence: 99%

Effect of ion flux on helium retention in helium-irradiated tungsten

Rivera¹,

Valles²,

Caturla³

et al. 2013

Nuclear Instruments and Methods in Physics Research Section B:

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Helium retention in irradiated tungsten leads to swelling, pore formation, sample exfoliation and embrittlement with deleterious consequences in many applications. In particular, the use of tungsten in future nuclear fusion plants is proposed due to its good refractory properties. However, serious concerns about tungsten survivability stems from the fact that it must withstand severe irradiation conditions. In magnetic fusion as well as in inertial fusion (particularly with direct drive targets), tungsten components will be exposed to low and high energy ion irradiation (helium), respectively. A common feature is that the most detrimental situations will take place in pulsed mode, i.e., high flux irradiation. There is increasing evidence of a correlation between a high helium flux and an enhancement of detrimental effects on tungsten. Nevertheless, the nature of these effects is not well understood due to the subtleties imposed by the exact temperature profile evolution, ion energy, pulse duration, existence of impurities and simultaneous irradiation with other species. Object Kinetic Monte Carlo is the technique of choice to simulate the evolution of radiation-induced damage inside solids in large temporal and space scales. We have used the recently developed code MMonCa (Modular Monte Carlo simulator), presented at COSIRES 2012 for the first time, to study He retention (and in general defect evolution) in tungsten samples irradiated with high intensity helium pulses. The code simulates the interactions among a large variety of defects and during the irradiation stage and the subsequent annealing steps. The results show that the pulsed mode leads to significantly higher He retention at temperatures higher than 700 K. In this paper we discuss the process of He retention in terms of trap evolution. In addition, we discuss the implications of these findings for inertial fusion.

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Section: Introductionmentioning

confidence: 99%

Effect of ion flux on helium retention in helium-irradiated tungsten

Rivera¹,

Valles²,

Caturla³

et al. 2013

Nuclear Instruments and Methods in Physics Research Section B:

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“…The shape of vacancy clusters is considered to be irregular, depending on the positions of their constituent vacancies. 32 Considering that the ground state (GS) configurations of clusters with up to 6 carbon atoms are mostly parallel to the {111} plane, 63 we model them as disc-shaped planar defects parallel to the plane.…”

Section: Clustering Between Point Defects and The Growth And The Shrimentioning

confidence: 99%

“…29 Based on the energies of point defects in Table I and the parameters in Table II, point defect reactions are treated by the methods described in Ref. 32.…”

Section: Reactions Between Point Defectsmentioning

confidence: 99%

“…32,33 In the framework of OKMC, each point defect or defect cluster, as well as each impurity atom is defined as an object, which can migrate or interact with each other, or transform into another type.…”

Section: Okmc Simulation For Long-term Defect Evolutionmentioning

confidence: 99%

“…In this study, using the generic kinetic Monte Carlo simulator MMonCa, 32,33 which has been recently extended to simulate binary crystal, and combining the results of displacement cascades from MD simulations, and based on parameters from published theoretical and experimental studies, we have developed a framework of multi-scale modeling. The isochronal annealing of heavy-ion-irradiated 3C-SiC was simulated, and the results were compared to those of experiments.…”

Section: Introductionmentioning

confidence: 99%

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Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation

Guo

Martín-Bragado

et al. 2014

Journal of Applied Physics

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Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the long-term evolution of displacement damage induced by heavy-ion irradiation in cubic silicon carbide. The isochronal annealing after heavy ion irradiation is simulated, and the annealing behaviors of total interstitials are found consistent with previous experiments. Two annealing stages below 600K and one stage above 900K are identified. The mechanisms for those recovery stages are interpreted by the evolution of defects. The influence of the spatial correlation in primary damage on defect recovery has been studied and found insignificant when the damage dose is high enough, which sheds light on the applicability of approaches with mean-field approximation to the long-term evolution of damage by heavy ions in SiC.

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A distributed‐memory parallel lattice Kinetic Monte Carlo algorithm for crystal growth applied to barite (001) face

Abujas‐Pereira

Martín-Bragado

Pina

et al. 2016

Crystal Research and Technology

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This work presents a parallel approach of the Kinetic Monte Carlo (KMC) algorithm using a distributed memory architecture. The resulting computer software was tested by conducting crystal growth simulations on barite (001) face. Execution times, simulated times and crystallization velocities are compared with a shared memory parallel KMC software (MMonCa). Finally, a 1 μm 2 crystal growth simulation is performed and compared with atomic force microscopy crystal growth experiments. The capability of this approach is demonstrated: a) a significant reduction of parallel overhead is achieved when comparing to the shared memory parallel version of the software, b) a distributed memory approach achieves an increase in memory resources enough to perform simulations with lattice sizes about 1 μm 2 , allowing the study of larger structures than those in shared memory or sequential implementations, c) this approach should be used only with large scale simulations to take advantage of the distributed memory architecture, d) further improvements are needed for parallel KMC to be faster than serial KMC in small scale simulations, e) the KMC algorithm used is able to adequately simulate twodimensional nucleation on large areas of barite (001) faces.

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MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion

Cited by 108 publications

References 58 publications

Effect of ion flux on helium retention in helium-irradiated tungsten

Effect of ion flux on helium retention in helium-irradiated tungsten

Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation

A distributed‐memory parallel lattice Kinetic Monte Carlo algorithm for crystal growth applied to barite (001) face

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