Our calculations showed a trend between the electron number and the energetic hierarchy of the phases: by increasing electron number, the preferred structure is L1 2 for ScAl 3 to D0 23 for TiAl 3 and to D0 22 for VAl 3 .
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Effects of Si Solution on Stability of Early 3d Transition-Metal Tri-Aluminides, Al<sub>3</sub>T (T = Sc, Ti and V).
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