Computer simulations of true stress development and viscoelastic behavior in amorphous polymeric materials

Molecular dynamics simulations were employed to study the mechanical properties and true stress development in amorphous polymeric materials. As expected, the true stress levels are much higher than those indicated by the engineering stress. However, the true stress behavior was found to be not only quantitatively but also qualitatively different from that of the engineering stress. Highly localized deformation results in abrupt increases of the true stress in certain regions, favoring crack formation and propagation. The computer-generated materials exhibit viscoelastic recovery curves similar to those seen in experiments. The recovery process is nonhomogeneous and affected by the spatial arrangement of the amorphous chains. The loading conditions determine the preferential deformation mechanisms and influence the extent of recovery. Some deformation mechanisms are not recovered and contribute to permanent deformation. 2005 Elsevier B.V. All rights reserved. PACS: 07.05.T; 36.20.E; 36.20.F; 62.20.F