(color online) Supercells containing (a) Σ9(114) and (b) Σ9(221) symmetric tilt GB, with the black dotted lines marking the computationally repeated cells; ((c) and (d)) colored drawings of the various impurity concentrations denoting models A–C, in which the impurity atoms are segregated in GB region partially or segregated at GB totally or segregated at GB and grains partially through substituting solute atoms; (e) atom sites marked by numbers.