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Recently, a new two-dimensional carbon allotrope, named biphenylene network(BPN) was experimentally realized. The BPN structure is composed of four-,six-, and eight-membered rings of sp$^2$-hybridized carbon atoms. In this work,we carried out fully-atomistic reactive (ReaxFF) molecular dynamics simulationsto study the thermomechanical properties and fracture patterns of non-defectiveand defective (nanocracks) BPN. Our results show that under uniaxial tensileloading, BPN is converted into four distinct morphologies before fracturestarts. This conversion process is dependent on the stretching direction. Someof the formed structures are mainly formed by eight-membered rings, which havedifferent shapes in each morphology. In one of them, a graphitization processwas observed before the complete fracture. Importantly, in the presence ofnanocracks, no new morphologies are formed. BPN exhibits a distinct fractureprocess when contrasted to graphene. After the critical strain threshold, thegraphene transitions from an elastic to a brittle regime, while BPN can exhibitdifferent inelastic stages. These stages are associated with the appearance ofnew morphologies. However, BPN shares some of the exceptional grapheneproperties. Its calculated Young's modulus and melting point values arecomparable to the graphene ones, about 1019.4 GPa and 4024K, respectively.

On the Thermomechanical Properties and Fracture Patterns of the Novel  Nonbenzenoid Carbon Allotrope (Biphenylene Network): A Reactive Molecular  Dynamics Study