Molecular dynamics simulation of deformation and failure of nanocrystals of bcc metals

Simulations of uniaxial and hydrostatic tension of Fe and Mo nanocrystal are made by molecular dynamics method. Stress versus strain are obtained while regularities of lattice rearrangement during nanocrystal plastic deformation are considered. Local instability of nanocrystal lattice, which is the cause for transition from elastic to plastic deformation of nanocrystal, is found. It is shown that local shear stresses is a driving force of nanocrystal lattice rearrangements under the conditions of both uniaxial and hydrostatic tension, so, local instability of nanocrystal of bcc metals should be considered as shear instability. Realization of “orthorhombic” path of deformation at 〈1 0 0〉 tension of Mo nanocrystal is specific case of above effect. It is demonstrated that unlike covalent nanocrystal, metallic nanocrystals display “heterogeneous” mechanism of crack nucleation, which essence is that cracks nucleate not in homogeneous elastically deformed lattice but in shear bands or near their boundaries, i.e., after non-homogeneous plastic deformation of nanocrystal.