| Summary: | Sc as one of the most important microalloying elements in advanced Al alloys has gained tremendous attentions in recent years. The newly identified Sc-rich clusters demonstrate new strengthening effect in Al alloys and thus entail a comprehensive understanding on their phase relationship. In this work, various phase transitions of binary Al–Sc system are systematically investigated by first-principles calculation together with cluster expansion. The results show the phase transition from FCC Al to HCP Sc bypass a BCC structure as a function of Sc concentration. The ordered BCC lattice experiences BCC to FCC, BCC to HCP and BCC to ω phase transitions through the Bain, Burgers and ω phase transition paths, respectively. The possibility of those phase transitions is evaluated from the calculated energy landscape along the transition paths. BCC to FCC and BCC to ω phase transitions are energetically more favorable in Al–Sc system. The bonding electron density and effective cluster interaction suggests the Al–Sc interactions play a key role in individual phase transition at different Sc concentration.
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