Instabilities in shear and simple shear deformations of gold crystals

We use the tight-binding potential and molecular mechanics simulations to study local and global instabilities in shear and simple shear deformations of three initially defect-free finite cubes of gold single crystal containing 3480, 7813, and 58,825 atoms. Displacements on all bounding surfaces are prescribed while studying simple shear deformations, but displacements on only two opposite surfaces are assigned during simulations of shear deformations with the remaining four surfaces kept free of external forces. The criteria used to delineate local instabilities in the system include the following: (i) a component of the second-order spatial gradients of the displacement field having large values relative to its average value in the body, (ii) the minimum eigenvalue of the Hessian of the energy of an atom becoming non-positive, and (iii) structural changes represented by a high value of the common neighborhood parameter. It is found that these criteria are met essentially simultaneously at the same atomic position. Effects of free surfaces are evidenced by different deformation patterns for the same specimen deformed in shear and simple shear. The shear strength of a specimen deformed in simple shear is more than three times that of the same specimen deformed in shear. It is found that for each cubic specimen deformed in simple shear the evolution with the shear strain of the average shear stress, prior to the onset of instabilities, is almost identical to that in an equivalent hyperelastic material with strain energy density derived from the tight-binding potential and the assumption that it obeys the Cauchy-Born rule. Even though the material response of the hyperelastic body predicted from the strain energy density is stable over the range of the shear strain simulated in this work, the molecular mechanics simulations predict local and global instabilities in the three specimens.