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

Wang, Binbin; Luo, Laihui; Dong, Fuyu; Wang, Liang; Wang, Hongying; Wang, Fuxin; Su, Baoxian; Guo, Jingjie; Fu, Hengzhi

doi:10.1016/j.jmst.2019.11.027

Cited by 24 publications

(2 citation statements)

References 58 publications

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“…As previously reported, Voronoi clusters (VCs) are divided into different groups, each of which is responsible for different properties in MGs 49 . Specifically, the and VCs are the relatively loosely-packed, while the , , and VCs are the full densely-packed clusters 50 .…”

Section: Resultsmentioning

confidence: 99%

A molecular dynamics study on the mechanical response of thermal-pressure rejuvenated CuxZr100−x metallic glasses

Sayad,

Khanzadeh,

Alahyarizadeh

et al. 2023

Sci Rep

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A molecular dynamics study was performed on the mechanical response of thermal-pressure rejuvenated CuxZr100−x metallic glasses. The effect of temperature (50, 300, 600 K) and pressure (0–50 GPa) on the rejuvenation process and the mechanical properties of CuxZr100−x including stress–strain response, shear localization formation and elastic modulus were investigated. The thermal-pressure rejuvenation process involves transitioning the system to a higher potential energy state and a lower atomic volume, demonstrating the significant influence of pressure on rejuvenation. Our findings reveal that increasing pressure at specific temperatures and material compositions results in reduced yield stress and stress drop. They also indicate that with increasing pressure, the system undergoes a transition towards homogeneity, resulting in enhanced ductility compared to its initial amorphous state. Additionally, high temperatures contribute to lower values of Young's, shear, and bulk moduli, as well as decreased yield stress and stress drop. Consequently, the system becomes more homogeneous, promoting rejuvenation. Furthermore, we observed that the final yield strength of the system increases with higher Cu content for all structures at specific pressures and temperatures. The level of rejuvenation is additionally impacted by the amount of Cu, and structures containing varying content of Cu demonstrate varying degrees of rejuvenation. To validate our findings, we utilized Voronoi analysis, which revealed a higher fraction of densely-packed clusters in the samples. Finally, a total of 10 materials properties were calculated and explored using statistical analysis which shows there are different correlations between pressure, temperature and atomic composition with mechanical properties.

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Section: Resultsmentioning

confidence: 99%

A molecular dynamics study on the mechanical response of thermal-pressure rejuvenated CuxZr100−x metallic glasses

Sayad,

Khanzadeh,

Alahyarizadeh

et al. 2023

Sci Rep

View full text Add to dashboard Cite

show abstract

“…The increase in solid-like atomic clusters makes the framework structure of MGs more stable and thus improves the strength of MGs. The increase in liquid-like atomic clusters can provide more sites for shear transformation zones’ (STZs’) nucleation, which can enhance the ductility of MGs [ 14 , 26 ]. Recently, Tian et al reported that H-doped Cu-Zr MG, fabricated by charging in a H 2 atmosphere, displays improved deformability without sacrificing strength [ 23 ].…”

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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Role of initial stored energy on hydrogen microalloying of ZrCoAl(Nb) bulk metallic glasses

et al. 2021

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

Cited by 24 publications

References 58 publications

A molecular dynamics study on the mechanical response of thermal-pressure rejuvenated CuxZr100−x metallic glasses

A molecular dynamics study on the mechanical response of thermal-pressure rejuvenated CuxZr100−x metallic glasses

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

Role of initial stored energy on hydrogen microalloying of ZrCoAl(Nb) bulk metallic glasses

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