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Brittle failure is ubiquitous in amorphous materials that are sufficientlycooled below their glass transition temperature, $T_g$. This catastrophicfailure mode is limiting for amorphous materials in many applications, and manyfundamental questions surrounding it remain poorly understood. Two challengesthat prevent a more fundamental understanding of the transition between aductile response at temperatures near $T_g$ to brittle failure at lowertemperatures are i) a lack of computationally inexpensive molecular models thatcapture the failure modes observed in experiments and ii) the lack ofquantitative metrics that can distinguish various failure mechanisms. In thiswork, we use molecular dynamics simulations to capture ductile-to-brittletransition in glass-forming short-chain polymer systems by using a modifiedLennard-Jones potential to describe non-bonded interactions between themonomers. We characterized the effects of this new potential on macroscopicmechanical properties as well as microscopic structural and dynamicaldifferences during deformation. Lastly, we present quantitative metrics thatdistinguish between different failure modes.

Distinguishing failure modes at the molecular level by examining heterogeneity in local structures and dynamics