Ab initio modelling of intergranular fracture of nickel containing phosphorus: Interfacial excess properties

Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion

“…This discrepancy is likely due to the fact that atomic relaxations were allowed in [22], while they were prevented for the validation herein -both for the DFT and classical modelling. In fact, for iron and nickel GBs it has been found that rigid and relaxed GB separation modelling can give contradictory results and that atomic relaxation is necessary to quantitatively capture the impact of impurities on the GB strength [52,78]. Nevertheless, as for the previously mentioned cases, the peak stresses for impurity inhabited GBs are within 10% of those predicted by DFT, suggesting good predictability.…”

“…To this end, we adopted the rigid grain shift (RGS) method, see e.g. [52], such that no atomic relaxations were involved in the traction-separation curve generation, see Fig. 2(a).…”