Atomistic assessment of interfacial interaction potential in tungsten twist grain boundaries
The present study focuses on the computation of interfacial excess potential for the cohesive zones through which a brittle crack propagates in tungsten (W) twist grain boundaries (TGBs). Additionally, the influence of phosphorus (P) impurities is investigated. To this end, we have performed classical atomistic modeling of several ⟨110⟩ TGBs in their pristine and P-impurity segregated states. The