Journal
MACROMOLECULAR THEORY AND SIMULATIONS
Volume 20, Issue 9, Pages 826-836Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mats.201100006
Keywords
cavitation; computational modeling; mechanical properties; molecular dynamics simulations; plasticity
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Funding
- ANR
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The 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.
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