BOURDINEAUD-BORDÈRE, Sylvie; BERNARD, Dominique

doi:10.1016/j.commatsci.2008.03.001

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BOURDINEAUD-BORDÈRE, Sylvie
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

BERNARD, Dominique
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Computational Materials Science. 2008, vol. 43, n° 4, p. 1074-1080

Elsevier

Résumé en anglais

Kinetics Monte Carlo approaches based on the discrete Potts model are shown to be limited for a complete resolution of the time scale for mesoscale problems. This is due to the inadequacy of a discrete modelling for a continuous physical problem. In the field of particle sintering involving viscous flow, it is shown how to overcome this limitation through the non-discrete Monte Carlo (NDMC) methodology, which is based on an energetic potential directly related to the energy scale of the system. In this paper is presented the last step in the complete resolution of the Monte Carlo time scale, counted in number of steps, into real time. The obtained conversion time scaling is defined as a function of materials physical properties and numerical parameters depending on the algorithm only. This resolution was based on the physical consistency of the sintering kinetics simulated using the NDMC. Actually, the NDMC kinetics was shown to perfectly match viscous sintering kinetics. This result was not straightforward since the sintering mechanism is not predetermined in the Monte Carlo methodology but implicitly generated as a function of mass transport probabilities.< Réduire

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Monte Carlo techniques

Kinetics

Surface energy

Interface

Sintering

Viscous flow

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Full resolution of the Monte Carlo time scale demonstrated through the modelling of two-amorphous-particles sintering

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