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.docVIP

  First-principles Calculation on Thermal Stability of Metastable Precipitates in Mg-Gd Binary Alloys# WEN Xiaohong, MENG Xiangying* 5 10 15 20 25 30 35 40 (Colledge of Sciences, Northeastern University, ShenYang 110819) Abstract: 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. Keywords: condensed matter physics; Mg alloys; First principles calculations 0 Introduction Mg-Gd-based alloy is one of the candidates for novel Mg-based precipitation-hardened alloys having high creep resistance and specific strength at elevated temperatures, in which the precipitates play an important role in governing their mechanical properties. However, during isothermal ageing at temperatures from 20 oC to 500 oC, the experimentally observed precipitation sequence in Mg-Gd-based alloys is complex and contradictory, involving formation of metastable phases designated β, β, and β1 [1-8]. It is initially reported that Mg-Gd binary alloys exhibit a three-stage precipitation sequence [6, 7]: Mg (S.S.S.S.) → β (D019 metastable) →β (c-b.c.o metastable) → β (f.c.c stable). Then, a four-stage precipitation sequence in Mg-Gd-based alloys has also been proposed [5, 8]. The sequence consists of Mg(S.S.S.S.) → β (D019 metastable) → β (c-b.c.o metast