Materials Today Communications ( IF 3.7 ) Pub Date : 2021-09-24 , DOI: 10.1016/j.mtcomm.2021.102829 Xiongying Cheng 1 , Yuan Yuan 1 , Tao Chen 1 , Zebang Zheng 2 , Lifeng Ma 3 , Bin Jiang 1 , Aitao Tang 1 , Fusheng Pan 1
Generalized stacking fault (GSF) energies of the basal ,prismatic and pyramidal slip systems in the primary phase of Mg-Sn based-alloys have been studied using first-principles calculations in this work, where twenty-one third elements (X) have been taken in to consideration for their solution in primary (Mg, Sn) phase. The relative positions of Sn and X in Mg142Sn1X1 supercell have been determined by searching the minimum formation energies points. It is shown that, with alloying-elements of Sn and X, the unstable stacking fault energy () of the basal and prismatic slip systems are decreased compared with that of Mg144. For the pyramidal slip system, only certain second-alloying-elements, namely Ag, Al, Cd, Ga, In, Li and Zn, soluted into the Mg-Sn alloys, make the lower than that of pure Mg. The atomic radius of element X has a significant impact on the value of Mg142Sn1X1, and also indirectly affects the by affecting the relative substitution positions of Sn and X atoms in the structure. Accordingly, the plastic formability parameters have been analyzed based on the calculated stacking fault energy (SFE) values. The effects of second-alloying-elements on GSF energies and provide a guidance for the design of high-performance multi-elements-alloying Mg alloys.
中文翻译:
第二合金元素对Mg-Sn合金成形性的影响与滑移系统的堆垛层错能有关
基础的广义堆垛层错 (GSF) 能量 ,棱柱形 和金字塔 在这项工作中,使用第一性原理计算研究了 Mg-Sn 基合金初相中的滑移系统,其中考虑了 21 分之三元素 (X) 在初相 (Mg, Sn) 中的溶液阶段。通过寻找最小形成能点确定了Mg 142 Sn 1 X 1超胞中Sn和X的相对位置。结果表明,Sn和X合金元素的不稳定堆垛层错能() 的基底和棱柱滑移系统与 Mg 144相比有所降低。对于锥体滑移系统,只有某些第二合金元素,即 Ag、Al、Cd、Ga、In、Li 和 Zn 固溶到 Mg-Sn 合金中,才能使低于纯镁。元素 X 的原子半径对Mg 142 Sn 1 X 1 的值,也间接影响通过影响结构中 Sn 和 X 原子的相对取代位置。因此,塑性成形参数已根据计算的堆垛层错能 (SFE) 值进行分析。二次合金元素对 GSF 能量的影响 为高性能多元素合金镁合金的设计提供指导。