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Schematic illustration of a GB structure.
A representative GB diagram computed using the model and parameters given in the text. First-order transition lines and critical points are plotted in the field of normalized bulk composition and normalized GB misorientation [ as defined in Eq. (3)]. GB phases and the associated Dillon–Harmer complexion numbers (I-VI) are labeled.
Computed (a) GB excess, (b) , and (c) vs bulk composition . and are the bulk solidus and liquidus compositions, respectively. Different curves represent GBs of different normalized misorientations [, with an increment of 0.2 between the adjacent lines; lines computed for are removed in (a) for figure clarity]. Lines computed for selected values of 0.6, 1.2, 2, and 3 are highlighted and labeled, and the corresponding positions in the computed GB diagram are indicated by the arrows in Fig. 2. The solid lines are computed assuming ; the dashed lines in (a) are computed assuming (shown only for for figure clarity). First-order transitions tie lines (dotted lines) and critical points (solid circles) are indicated. [(a)–(c)] can be regarded as three alternative representations of the GB diagram shown in Fig. 2, in which the gray colored areas are the GB phase separation regions.
Film thickness vs bulk composition computed (a) with and (b) without the incorporation of vdW-Ld and EDL forces (assuming ). See text and the legend for the specific parameters used for computing this figure.
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