“…Molecular dynamics (MD) simulations are successfully utilized to investigate tensile properties of nano-crystals such as ultimate tensile strength ( ) and elastic modulus ( E ) [ 1 , 2 , 3 , 4 , 5 , 6 ]. Recently, cracked nano-crystals have been modeled by means of MD to investigate the fracture mechanics (FM) properties, which have been estimated for different nano-crystalline materials [ 7 , 8 , 9 , 10 , 11 , 12 ]. At the nanoscale, different methodologies have been proposed to evaluate fracture toughness by means of MD simulations of cracked nano-crystals [ 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 ].…”