Simulation of Spherulite Growth during Polymer Crystallization by Use of a Cellular Automaton

Dierk Raabe

doi:10.4028/www.scientific.net/MSF.467-470.603

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HomeMaterials Science ForumMaterials Science Forum Vols. 467-470Simulation of Spherulite Growth during Polymer...

Simulation of Spherulite Growth during Polymer Crystallization by Use of a Cellular Automaton

Abstract:

This article introduces a 3D cellular automaton model for the prediction of spherulite growth phenomena in polymers at the mesoscopic scale. The automaton is discrete in time, real space, and orientation space. The kinetics is formulated according to the Hoffman-Lauritzen secondary surface nucleation and growth theory for spherulite expansion. It is used to calculate the switching probability of each grid point as a function of its previous state and the state of the neighboring grid points. The actual switching decision is made by evaluating the local switching probability using a Monte Carlo step. The growth rule is scaled by the ratio of the local and the maximum interface energies, the local and maximum occurring Gibbs enthalpy of transformation, the local and maximum occurring temperature, and by the spacing of the grid points. The use of experimental input data provides a real time and space scale.

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Periodical:

Materials Science Forum (Volumes 467-470)

Pages:

603-610

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.467-470.603

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Cite this paper

Online since:

October 2004

Authors:

Dierk Raabe

Keywords:

Amorphous, Cellular Automaton (CA), Crystallization, Growth, Interface, Nanocrystalline, PE, Polyethylene (PE), Rate Equation, Semi-Crystalline, Simulation, Spherulite

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