Atomistic simulation study of the effect of martensitic transformation volume change on crack-tip material evolution and fracture toughness

The effect of the sign of the F.C.C.→B.C.C. martensitic transformation volume change in Fe-20Ni on material evolution in a region surrounding the crack tip and the accompanying change in the fracture resistance of the material have been investigated using molecular dynamics simulations. The interaction between atoms has been modeled using the embedded atom method (EAM) interatomic potentials. To obtain both the positive and the negative values of the transformation volume change, small adjustments had to be made in the EAM functions. These changes did not significantly affect of the key materials properties, such as the relative thermodynamic stability of the F.C.C. and B.C.C. structures, elastic constants, (112̄)bcc twin boundary energy, (101̄)fcc/(12̄1)bcc interfacial energy, etc. The simulation results show that the sign of the transformation volume change has a profound effect on the material evolution and the path of the advancing crack. When the volume change is negative, the region ahead of the crack tip undergoes the transformation only after the other regions around the crack tip have already transformed. The crack tip undergoes a significant blunting and tends to stay on the original crack plane. In sharp contrast, when the volume change is positive, the region ahead of the crack tip transforms first and significant decohesion along the F.C.C./B.C.C. interfaces takes place. Consequently the crack tends to branch out. The effect of material evolution at the crack tip on the ability of the material to withstand further fracture has been quantified by calculating the Eshelbyʹs F1 conservation integral. The sign of the transformation volume change is found to have a major effect on the change of the F1 integral with the simulation time.