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RESEARCH PRODUCT
Modelling the carbon Snoek peak in ferrite: Coupling molecular dynamics and kinetic Monte-Carlo simulations
Sébastien GarruchetMichel Perezsubject
General Computer ScienceMonte Carlo method[ SPI.MAT ] Engineering Sciences [physics]/MaterialsGeneral Physics and AstronomyThermodynamicsInteratomic potential02 engineering and technology[SPI.MAT] Engineering Sciences [physics]/MaterialsKinetic energy7. Clean energy01 natural sciences010305 fluids & plasmas[SPI.MAT]Engineering Sciences [physics]/MaterialsCondensed Matter::Materials ScienceMolecular dynamicsSaddle point0103 physical sciencesGeneral Materials ScienceKinetic Monte CarloComputingMilieux_MISCELLANEOUSEmbedded atom modelCondensed matter physicsChemistryGeneral Chemistry021001 nanoscience & nanotechnologyComputational MathematicsMechanics of MaterialsFerrite (magnet)0210 nano-technologydescription
Abstract Molecular statics, molecular dynamics and kinetic Monte-Carlo are used to model the carbon Snoek peak in ferrite. Using an interatomic EAM potential for the Fe–C system, saddle point energies for the diffusion of carbon have been evaluated under uniaxial stress by molecular statics. These energies have been reintroduced in a kinetic Monte-Carlo scheme to predict the repartition of carbon atoms in different octahedral sites. This repartition leads to an anelastic deformation calculated by molecular dynamics, which causes internal friction (the Snoek peak) for cyclic stress. This approach leads to quantitative predictions of the internal friction, which are in good agreement with experiments.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-08-01 |