Atomic Simulations on the Grain Subdivision of a Crystalline Metal

The relationship between grain subdivision mechanisms of a crystalline metal and the strain gradient under severe plastic deformation is studied by using molecular dynamics simulations in quasi two dimensions. Two problems are simulated for single crystal models: (a) uniaxial tensile and compressive deformation and (b) localized shear deformation. In the case of uniaxial deformation, a large number of dislocation pairs with opposite Burgers vectors are generated under deformation, but most dislocations are vanished due to pair annihilation under relaxation. Therefore, no dislocation boundary can be formed. On the other hand, in case of localized shear deformation with large strain gradient, dislocation boundaries are formed between undeformed and deformed regions. These dislocations can be regarded as geometrically necessary dislocations. Consequently, the importance of the strain gradient to make grain boundaries under plastic deformation can be confirmed by atomic simulations.