Modelling Diffusion Controlled Solid State Kinetics in Equilibrium and Driven Alloys

Martin, George E.; Bellon, Pascal; Soisson, Frédéric

doi:10.4028/www.scientific.net/ddf.143-147.385

Cited by 20 publications

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“…The Fe‐Al system, typical example of superalloys, has been studied by Athenes and coworkers 31–33 who reported the simultaneous occurrence of phase separation and ordering in a two‐phase A2/B2 domain. This study clearly underscores the efficiency of the algorithm to treat both dilute and concentrated alloys, and how it can help to elucidate the effect of the vacancy mechanism on the kinetic path.…”

Section: Akmc Simulations Of Phase Transformations In Fe‐alloysmentioning

confidence: 99%

“…Furthermore, we will remain in the context of diffusion controlled phase transformation under classical conditions (for instance under thermal ageing) or in the presence of external forcing: here irradiation. The latter case belongs to what is sometimes referred to as driven alloys 33. All the kinetic Monte Carlo models presented in this paper are based on the residence time algorithm derived by Young and Elcock 47 for the diffusion of a vacancy in ordered alloys.…”

Section: The Akmc Modelmentioning

confidence: 99%

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Introducing chemistry in atomistic kinetic Monte Carlo simulations of Fe alloys under irradiation

Becquart

Domain

2009

phys. stat. sol. (b)

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The evolution of alloy microstructures under non-equilibrium conditions such as irradiation is an important academic as wellindustrial issue. Atomistic kinetic Monte Carlo is one of the most versatile method which can be used to simulate the evolution of a complex microstructure at the atomic scale, dealing with elementary atomic mechanisms. It was developed more than 40 years ago to investigate diffusion events via the motion of a single vacancy, and the introduction of heterointerstitials or self-interstitials in the models is yet under development. This paper presents the key ingredients of the model, i.e. the algorithm, and some methods implemented to determine the cohesive energy as well as the activation energy. For purpose of simplicity and speed of calculations, most of the models developed so far apply to idealized lattices and model alloys, for example binary alloys. The extension of the models to more complex alloys is recent and an example of the simulation of multi-component Fe-CuNiMnSi alloys representative of pressure vessel steels is thus presented in more details. In particular, the adjustment procedures of the cohesive model are demonstrated as well as the validation of the model for vacancies and self-interstitials on thermal ageing and isochronal annealing experiments.

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Section: Akmc Simulations Of Phase Transformations In Fe‐alloysmentioning

confidence: 99%

Section: The Akmc Modelmentioning

confidence: 99%

Introducing chemistry in atomistic kinetic Monte Carlo simulations of Fe alloys under irradiation

Becquart

Domain

2009

phys. stat. sol. (b)

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“…These external processes may be attributed to, neutron or electron irradiation (in nuclear systems), ion-beam mixing (in fabrication of microelectronics) or continued plastic deformation (leading to cyclic fatigue, e.g. high energy milling) [1]. Of importance in these systems is the structural integrity of components.…”

Section: Introductionmentioning

confidence: 99%

“…For polycrystalline materials, there are several exhaustive reviews and no shortage of literature on materials under external driving conditions, particularly when the forcing condition is a flux of energetic particles (such as electrons, ions or neutrons) [1][2][3]. Several interesting and unique phenomena can occur in these materials.…”

Section: Introductionmentioning

confidence: 99%

Phase-field-crystal model of phase and microstructural stability in driven nanocrystalline systems

2012

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We present a phase field crystal model for driven systems which describes competing effects between thermally activated diffusional processes and those driven by externally imposed ballistic events. The model demonstrates how the mesoscopic Enrique and Bellon [Phys. Rev. Lett. 84, 2885(2000] model of externally induced ballistic mixing can be incorporated into the atomistic phase field crystal formalism. The combination of the two approaches results in a model capable of describing the microstructural and compositional evolution of a driven system, while incorporating elasto-plastic effects. The model is applied to the study of grain growth in nanocrystalline materials subjected to an external driving.

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“…The Fe-Al system, typical example of superalloys, was studied by Athenes and co-workers, [242][243][244] who reported the simultaneous occurrence of phase separation and ordering in a two-phase A2/B2 domain. Different phase separation or patterning conditions and regimes under irradiation were studied and modeled using the techniques by Bellon et al [245][246][247][248] Fe-Cr alloys representative of high-Cr ferritic/martensitic steels are also extensively investigated.…”

Section: Kmc and Mfrt: Evolution Of The Primary Damagementioning

confidence: 99%

Modeling Microstructure and Irradiation Effects

Becquart

Domain

2010

Metall Mater Trans A

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This article gives an overview of the strategy followed nowadays to model the evolution of metallic alloy microstructures under irradiation. For this purpose, multiscale approaches are very often used, which rely on modeling techniques appropriate to each time and space scale. The main methods used are ab-initio calculations, classical molecular dynamics (MD), kinetic Monte Carlo (KMC), mean field rate theory (MFRT), and dislocation dynamics (DD). These methods are briefly presented along with some of their typical uses and main drawbacks. Some examples are provided of the typical information obtained with each of the techniques.

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Modelling Diffusion Controlled Solid State Kinetics in Equilibrium and Driven Alloys

Cited by 20 publications

References 0 publications

Introducing chemistry in atomistic kinetic Monte Carlo simulations of Fe alloys under irradiation

Introducing chemistry in atomistic kinetic Monte Carlo simulations of Fe alloys under irradiation

Phase-field-crystal model of phase and microstructural stability in driven nanocrystalline systems

Modeling Microstructure and Irradiation Effects

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