Stress Intensity Factor For Emission Research Articles

Role of molecule flexibility on the nucleation of dislocations in molecular crystals

We show that a molecule's flexibility described by changes to its conformation and orientation during deformation is vital for the proper representation of dislocation nucleation in molecular crystals. This is shown for the molecular crystal hexahydro-1,3,5-trinitro-s-triazine (RDX) by comparing direct atomistic simulations to two alternate forms of a continuum dislocation nucleation model for a crack tip loaded in pure shear. The atomistic simulations show the emission of partial dislocations. These are compared to continuum dislocation nucleation models based on generalized stacking fault (GSF) energy surfaces where the molecules are allowed to be either rigid or flexible. The rigid molecules are unable to represent the partial dislocations whereas the flexible molecules agree with the direct atomistic model to within 17% of the stress intensity factor for emission of the first partial dislocation and to within 1% for the second partial. This agreement first indicates that the molecule flexibility serves a critical role in the ductile behavior of the molecular crystal and, second, the continuum dislocation nucleation model represents the correct atomistic behavior, showing two partial dislocations connected by a stacking fault, when parameterized with GSF energy surfaces that account for the molecule flexibility.

The influence of surface stress on dislocation emission from sharp and blunt cracks in fcc metals

Abstract We use computer simulations to study the behaviour of atomically sharp and blunted cracks in various fcc metals. The simulations use effective medium potentials which contain many-body interactions. We find that when using potentials representing platinum and gold a sharp crack is stable with respect to the emission of a dislocation from the crack tip, whereas for all other metals studied the sharp crack is unstable. This result cannot be explained by existing criteria for the intrinsic ductile/brittle behaviour of crack tips, but is probably caused by surface stresses. When the crack is no longer atomically sharp dislocation emission becomes easier in all the studied metals. The effect is relatively strong; the critical stress intensity factor for emission to occur is reduced by up to 20%. This behaviour appears to be caused by the surface stress near the crack tip. The surface stress is a consequence of the many-body nature of the interatomic interactions. The enhanced dislocation emission can ...

The influence of surface stress on dislocation emission from sharp and blunt cracks in fcc metals

We use computer simulations to study the behavior of atomically sharp and blunted cracks in various f.c.c. metals. The simulations use effective medium potentials which contain many-body interactions. We find that when using potentials representing platinum and gold a sharp crack is stable with respect to the emission of a dislocation from the crack tip, whereas for all other metals studied the sharp crack is unstable. This result cannot be explained by existing criteria for the intrinsic ductile/brittle behavior of crack tips, but is probably caused by surface stresses. When the crack is no longer atomically sharp dislocation emission becomes easier in all the studied metals. The effect is relatively strong; the critical stress intensity factor for emission to occur is reduced by up to 20%. This behavior appears to be caused by the surface stress near the crack tip. The surface stress is a consequence of the many-body nature of the interatomic interactions. The enhanced dislocation emission can cause an order-of-magnitude increase in the fracture toughness of certain materials, in which a sharp crack would propagate by cleavage. Collisions with already existing dislocations will blunt the crack, if this prevents further propagation of the crack the toughness of the material is dramatically increased.