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he manifestation of intra-molecular strains in covalent systems is widelyknown to accelerate chemical reactions and open alternative reaction paths.This process is moderately understood for isolated molecules and uni-molecularprocesses. However, in condensed matter processes such as phasetransformations, material properties and structure may influence typicalmechanochemical effects. Therefore, we utilize steered molecular dynamics toinduce out of plane strains in graphite and compress the system under aconstant strain rate to induce phase transformation. We show that the out ofplane strain allows for phase transformations to initiate at lower amounts ofcompressive strain. Yet, in contrast to typical mechanochemical results, thesum of compressive and out of plane work needed to form diamond has a localminimum due to altered defect formation processes during phase transformation.Additionally, these altered processes slow the kinetics of the phasetransformation, taking longer from initiation to total material transformation.

Interplay of Mechanochemistry and Material Processes in the Graphite to Diamond Phase Transformation