Our latest paper, “Atomistic modeling of strain rate and temperature dependent tensile response of amorphous PEEK” is now freely accessible for the next 50 days from this link: https://authors.elsevier.com/a/1m%7Eye_l8CMeRY
Using molecular dynamics simulations, we investigated the thermomechanical response and deformation mechanisms of fully amorphous PEEK across a broad range of temperatures and strain rates.
The results show that:
(i) Deformation progresses from homogeneous chain stretching and alignment to cavitation and fibrillation, with large deformations accommodated primarily through chain rotation and conformational rearrangement rather than backbone bond scission.
(ii) Stress relaxation analyses further reveal that a significant portion of the elevated dynamic strength arises from suppressed segmental mobility at high loading rates.
(iii) Energy partitioning shows that stress decay is governed by local molecular rearrangements and intermolecular interactions, rather than global chain extension or reorientation.
The atomistic models and corresponding LAMMPS input scripts used in this study are publicly available on GitHub: https://github.com/nuwan-d/reaxff_pcff_md_of_peek.