Mechanical behavior of (Ni, Fe)CrO spinel grain boundaries studied by molecular dynamics simulations.

Using molecular dynamics simulations, we study the fracture initiation of grain boundaries in NiCrO and FeCrO of spinel structure. These compounds are representative of corrosion layers of nickel-chromium-iron austenitic stainless alloys. Uniaxial deformation is applied to several symmetric tilt-, twist-, and random-grain boundaries until complete decohesion is reached, in order to measure the critical cleavage stresses.