First-principles investigation of the phase stability and early stages of precipitation in Mg-Sn alloys

摘要: Recently, remarkable experimental progress has been made toward understanding the metastable phases in Mg-Sn alloys, a promising candidate for rare-earth-free Mg-based alloys. However, detailed structures and stability of these remain unclear. Here, authors addressed this question comprehensively using combined approach density functional theory, cluster expansion, Monte Carlo calculations. In addition, preferred atomic-scale ordering at localized regions its role early stages precipitation are revealed, suggesting new sequence accordance with experiments. This work paves way designing precipitation-strengthened based