Molecular dynamics simulations of deformation mechanisms of amorphous polyethylene

Molecular dynamics simulations were used to study deformation mechanisms during uniaxial tensile deformation of an amorphous polyethylene polymer. The stress-strain behavior comprised elastic, yield, strain softening and strain hardening regions that were qualitatively in agreement with previous simulations and experimental results. The chain lengths, number of chains, strain rate and temperature dependence of the stress-strain behavior was investigated. The energy contributions from the united atom potential were calculated as a function of strain to help elucidate the inherent deformation mechanisms within the elastic, yield, and strain hardening regions. The results of examining the partitioning of energy show that the elastic and yield regions were mainly dominated by interchain non-bonded interactions whereas strain hardening regions were mainly dominated by intra-chain dihedral motion of polyethylene. Additional results show how internal mechanisms associated with bond length, bond angle, dihedral distributions, change of free volume and chain entanglements evolve with increasing deformation.