IFF-R Models to Accurately Simulate Stress-Strain and Failure Porperties of Carbon Allotropes and Polymer Composites

Stress induced mechanical failure of polymeric materials is a result of the breakage of covalent bonds. The occurrence of bond breakage and formation is only observed during reactions. This study focuses on the novel bond-breaking capabilities of the Interface Forcefield (IFF-R). Traditional IFF models simulated systems using harmonic potentials. The IFF-R model incorporates Morse potentials; thereby, eliminating the restoring force experienced by bonded atoms stretched at large distances. This enables accurate predictions of mechanical responses in a variety of periodic systems. This study shows moduli and strength predictions of a single-walled carbon nanotube, poly(acrylonitrile) crystal, cellulose β crystal, and steel FCC lattice to be comparable to experimental values. Mechanical property predictions using IFF-R models are realized magnitudes faster than reactive forcefield (ReaxFF).