Structure, Plastic Deformation of Polyethylene: A Molecular Dynamics Method

Abstract

This paper studies the influence factors of atoms number (N) at temperature (T) and after annealing time (t) on the structure shape and the plastic deformation of Polyethylene C2H4 (PE) by the Molecular Dynamics (MD) method with Dreading pair interaction, cyclic boundary conditions and plastic deformation of Polyethylene (PE) be done by stretching method according to the z-axis. The results of structure, plastic deformation of PE are analyzed through size (l), the total energy of the system (Etot), shape and associated energy (Ebond), angular binding energy (Eangle), energy Edihedral, interactive energy Vander Walls (Enon-bonding). When increasing N, t leads to the number of structural units of Face-Centred Cubic (FCC), Body-Centered Cubic (BCC) and Hexagonal Close-Packed (HCP) increasing, but Amorphous (Amor) decreases while the angle between the atoms is a constant corresponding to 109.5°. Besides, the length of the link (r) increases from r = 1.529 A to r = 1.558 A while the plastic deformation energy of PE gets an enormous change and the bonding angle at 109.27°. The length of the link r = 1.529 A and the size (l) of the PE material increase from l = 3.73 nm to l = 6.63 nm while the total energy of system (Etotal) decreases from Etotal = −1586 eV to Etotal = −7891 eV with the transition temperature is T = 103 K. Increasing the number of atoms leads to increasing the length of the link. The total energy Etotal of the system decreases, but the number of structural units in FCC, HCP, BCC and Amor increase, which leads to the length of the link increases, the Etotal decreases, and there is a change in the plastic deformation characteristics of PE. In contrast, increasing T leads to the plastic deformation increases, and PE moves from the amorphous state to the liquid state. The obtained results are very significant for future experimental research.