Predictors of Cavitation in Glassy Polymers under Tensile Strain: A Coarse‐Grained Molecular Dynamics Investigation

Macromolecular Theory and Simulations - Tập 20 Số 9 - Trang 826-836 - 2011
Ali Makke1, Michel Perez1, Jörg Rottler2, O. Lame1, Jean‐Louis Barrat3
1MATEIS - Matériaux, ingénierie et science [Villeurbanne] (Bâtiment Blaise Pascal 7, avenue Jean Capelle 69621 VILLEURBANNE CEDEX - France)
2Department of Physics and Astronomy [Vancouver] (6224 Agricultural Road, Vancouver, BC V6T 1Z1 - Canada)
3LIPhy - Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (140 rue de la Physique 38058 Grenoble cedex 9 - France)

Tóm tắt

AbstractThe nucleation of cavities in a homogeneous polymer under tensile strain is studied in a coarse‐grained MD simulation. To establish a causal relation between local microstructure and the onset of cavitation, a detailed analysis of some local properties is presented. In contrast to common assumptions, the nucleation of a cavity is neither correlated to a local loss of density nor to stress at the atomic scale or the chain‐end density in the nondeformed state. Instead, a cavity in glassy polymers nucleates in regions that display a low bulk elastic modulus. Even if the localization of a cavity is not directly predictable from the initial configuration, the elastically weak zones identified in the initial state emerge as favorite spots for cavity formation.magnified image

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Thông tin xuất bản

Macromolecular Theory and Simulations

Tập 20 Số 9

826-836

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