Mg-Gd二元合金亚稳时效析出相热力学稳定性的第一性原理计算研究

First-principles thermodynamic models based on the cluster expansion formalism, lattice dynamics calculations and quantum-mechanical total energy calculations are employed to compute the thermal stability of metastable hardening precipitations in hcp-structure α-Mg-Gd binary alloys. It shows that vibrational entropy reverses the energetic preference, and plays a critical role in the hardening precipitation at different aging temperatures in Mg-Gd binary alloys. In addition to energetics, the analysis of bonding charge density reveals that the metastable β′ phase is responsible for the high strength during subsequent isothermal treatment. Our results are found to be in good agreement with experimental measurements and helpful clarifying the metastable precipitation sequence in Mg-Gd binary alloys.