基于第一性原理的镁合金合金相及固溶体研究进展

镁合金作为轻质的金属材料,具有广阔的应用前景,发展先进镁合金已成为当前的研究重点之一。第一性原理计算为开发和设计新型镁合金提供了一种经济高效的方法。基于第一性原理方法,综述了镁合金合金相及固溶体的研究现状,主要对晶体结构、弹性常数、弹性模量及广义层错能等的第一性原理研究进行了介绍,讨论了合金元素以及相结构对镁合金力学性能的影响。阐明第一性原理计算方法在镁合金研究中的重要作用,为新型镁合金成分设计及开发高性能镁合金提供参考。

Research progress on intermetallic compounds and solid solutions of Mg alloys based on first-principlescalculation

As one of the lightest metal materials, Mg alloys have a broad application prospect, and it has been one of the focuses to develop advanced Mg alloys at present. First-principles calculation provides a cost-effective method for development and design of advanced Mg alloys. Based on first-principles calculation methods, researches on intermetallic compounds and solid solutions of Mg alloys are reviewed. The research work on crystal structure, elastic constant, elastic modulus and generalized stacking fault energy of Mg alloys by first-principles calculation is introduced,and the effects of alloying elements and phase structures on mechanical properties of Mg alloys are also discussed, aiming to to illustrate that the first-principles computation plays an important role in the development of Mg alloys. And we hope that it could provide a theoretical reference for composition design and performance optimization of advanced Mg alloys.