The effects of hydrogen doping on energy state of shear bands in a Zr-Based metallic glass

Widjaja, Gunawan; Ershov, Kirill; Chupradit, Supat; Suksatan, Wanich; M, Kavitha M; Jawad, Mohammed Abed; Fardeeva, Irina N.; Ghafel, Sukaina Tuama; Mustafa, Yasser Fakri; Kadhim, Mustafa M.; Sajjadifar, Sami

doi:10.1016/j.vacuum.2022.110882

Cited by 7 publications

(1 citation statement)

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“…The mechanism of HE in MGs is explained in terms of several different aspects, e.g., the formation of high-pressure bubbles, the excess volume induced by H atoms and the site occupancy of H atoms [ 19 ]. In contrast, some studies have reported that H can improve the mechanical properties of MGs, including significant improvement in ductility and enhanced strength [ 14 , 20 , 21 , 22 , 23 , 24 ]. For example, Dong et al prepared Zr-based MGs under a gaseous mixture of H 2 /Ar and found that hydrogenation can markedly improve the deformability of MGs without a significant change in strength [ 21 , 25 ].…”

Section: Introductionmentioning

confidence: 99%

Influence of the Hydrogen Doping Method on the Atomic Structure, Mechanical Properties and Relaxation Behaviors of Metallic Glasses

2023

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The interaction of metallic glasses (MGs) with hydrogen can trigger many interesting physical, chemical and mechanical phenomena. However, atomic-scale understanding is still lacking. In this work, molecular dynamics (MD) simulations are employed to study the atomic structure, mechanical properties and relaxation behaviors of H-doped Ni50Al50 MGs doped by two methods. The properties of H-doped MGs are determined not only by the hydrogen content but also by the doping method. When H atoms are doped into the molten state of samples, H atoms can fully diffuse and interact with metallic atoms, resulting in loose local atomic structures, homogeneous deformation and enhanced β relaxation. In contrast, when H atoms are doped into as-cast MGs, the H content is crucial in affecting the atomic structure and mechanical properties. A small number of H atoms has little influence on the elastic matrix, while the percolation of shear transformation zones (STZs) is hindered by H atoms, resulting in the delay of shear band (SB) formation and an insignificant change in the strength. However, a large number of H atoms can make the elastic matrix loose, leading to the decrease in strength and the transition of the deformation mode from SB to homogeneous deformation. The H effects on the elastic matrix and flow units are also applied to the dynamic relaxation. The deformability of H-doped Ni50Al50 MGs is enhanced by both H-doping methods; however, our results reveal that the mechanisms are different.

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