Molecular dynamics simulations of surface reconstruction at the edges of a crack in ruthenium aluminum

Using molecular dynamics computer simulations and interatomic potentials derived partly by Voter and Chen1 and Rifkin et al.,2 we studied the surface reconstruction taking place on free surfaces of arrays of RuAl. Surface reconstruction appears to be very important on {111} and {110} types of planes and almost nonexistent on {100} type of planes. Cracks oriented so that their crack planes were either {111} types or {110} types exhibit on their internal free surface important surface reconstruction. It is believed that this effect may have some contribution in the brittle versus ductile behavior of the crack.