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

作　　者：Binbin Wang Liangshun Luo Fuyu Dong Liang Wang Hongying Wang Fuxin Wang Lei Luo Baoxian Su Yanqing Su Jingjie Guo Hengzhi Fu 

机构地区：[1]National Key Laboratory for Precision Hot Processing of Metals,School of Materials Science and Engineering,Harbin Institute of Technology,Harbin,150001,China [2]School of Materials Science and Engineering,Shenyang University of Technology,Shenyang,110870,China [3]AVIC Manufacturing Technology Institute,Beijing,100024,China

出　　处：《Journal of Materials Science & Technology》2020年第10期198-206,共9页材料科学技术（英文版）

基　　金：National Key Research and Development Program of China2016YFB0301201;National Natural Science Foundation of China51425402,51371066,51671073。

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.

关 键 词：Metallic glasses Molecular dynamics Mechanical behavior Atomic structure HYDROGEN 

分 类 号：TG139.8[一般工业技术—材料科学与工程]