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Allowed chemical potential ranges for (light-gray area) calculated from density functional theory. The white areas are the excluded due to the formation of competing phase specified in the figure. Points A and B are multiphase equilibrium (stable/metastable) points for conditions.
Allowed chemical potential ranges (light-gray area) for Ti-doped when . The stability of Ti doped is further limited by the formation of Ti–Al intermetallic compounds. Points C, , D, and are multiphase metastable equilibrium points for the conditions.
Density of states for (a) and supercell (b). The solid, dashed, and dotted lines in the partial density of states denote , , and states of atoms, respectively.
Formation enthalpy for Ti substitution in . denote interstitial H.
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