Effect of 6.25at% Al addition on structural stability of magnesium under high pressure: A first-principles study

Evaluation from First Principles the Structural Stability of Mg Containing Different Amounts of Al Atoms under High Pressure

“…The phase transition pressure at which the hcp→bcc transition may occur for Mg-4.17 at%Al and Mg-8.33 at%Al is about 70 GPa and 85 GPa, respectively. This was consistent with our previous work that found that the critical pressure was 80 GPa for Mg-6.25 at%Al [12] . Thus, increasing the Al concentration increased the phase transition pressure for the hcp→bcc transition, indicating that the hcp→bcc transition was more difficult with increasing Al content.…”

“…However, few studies have been carried out on the structural stability and phase transition of Mg alloys under high pressure. Recently, the authors have investigated the structural stability of Mg-6.25 at% Al under pressure [12] . This paper investigates the structural stability and phase transition for the hcp and bcc structures of Mg with different amounts of Al in solid solution under high pressure by first-principle calculations.…”