Impact of hydrogen microalloying on the mechanical behavior of Zr-bearing metallic glasses: A molecular dynamics study

Binbin Wang¹，Liangshun Luo¹，Fuyu Dong²，Liang Wang¹，Hongying Wang¹，Fuxin Wang³，Lei Luo¹，Baoxian Su¹，Yanqing Su¹，Jingjie Guo¹，Hengzhi Fu¹

1. National Key Laboratory for Precision Hot Processing of Metals, School of Materials Science and Engineering, Harbin Institute of Technology2. School of Materials Science and Engineering, Shenyang University of Technology3. AVIC Manufacturing Technology Institute

摘 要：Comparative studies on Zr₃₅Cu₆₅and Zr₆₅Cu₃₅amorphous systems were performed using molecular dynamic simulations to explore whether their hydrogenated mechanical behavior depends on the content of hydride-forming elements.Although both of them present an increased strength and ductility after hydrogen microalloying,we observe the improved mechanical behavior for Zr₃₅Cu₆₅is more pronounced than that for Zr₆₅Cu₃₅.In these two samples,the distribution of configurational potential energy and flexibility volume respectively follows a similar H-induced variation tendency;all of the hydrogenated alloys not just have more stable atoms with smaller flexibility volume,but possess a larger fraction of readily activated atoms.However,the atomic-scale details,based on the local"gradient atomic packing structure"model,indicate minor additions of hydrogen can promote more"soft spots"along with more strengthened"backbones"in the low-Zr alloy than that in the high-Zr sample,which endows the former with much higher strength and deformability after hydrogen microalloying.We regard this finding as a further step forward to distilling the tell-tale metrics of the H-dependent mechanical behavior observed in Zr-based metallic glasses.

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