Relative molecular orientation can impact the onset of plasticity in molecular crystals

Creating or moving dislocations is the first step to dissipating mechanical energy via plastic deformation under contact loading. In molecular crystals there is both a lattice that defines crystal orientation and a relative orientation of the basis of the molecules. We define a normalization parameter which relates strain at yield, the hardness of the bulk crystal, and a distance parameter analogous to a Burgers vector that nominally predicts the relative ease of initiating plasticity in this broad class of materials. Analyzing the yield behavior of 10 different molecular crystals of varying space groups shows the inter-molecular orientation predicts the experimentally observed applied stress needed to nucleate dislocations. When molecules are oriented ‘parallel’ relative to one another the normalized maximum shear stress at the onset of plasticity is on the order of 3–5 times lower than when molecules within the crystal are ‘anti-parallel’, and molecules with a more equiaxed shape fall in between these bounds. This provides an initial indication of a structural feature which predicts the relative ease of initiating plasticity during contact loading in molecular crystals.