Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 23, Issue 2, Pages 1335-1342Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp05715k
Keywords
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Funding
- National Natural Science Foundation of China [11972278, 11790293, 11772250]
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This study explores the effect of O doping on Zr-based metallic glasses, revealing that O atoms prefer to bond with Zr atoms and degrade the properties of Zr-lean MGs while having little effect on Zr-rich MGs. The study also shows that the high Zr content weakens the impact of Zr-O bonding, providing insights for designing MGs with low-grade materials.
Although minor alloying in metallic glasses (MGs) has been extensively investigated, the effect of O doping is still a debatable topic. In the present study, the atomic-level structures and mechanical properties of Zr-based MGs doped with different O contents have been analyzed using ab initio molecular dynamics simulations. It is revealed that O atoms prefer to bond to Zr atoms due to their low mixing enthalpy, and that O atoms degrade the properties of Zr-lean MGs but hardly affect the properties of Zr-rich MGs, with results suggesting a compositional dependence of O doping. For Zr-lean MGs, the fraction of full icosahedra, size of the medium-range-order clusters, Young's modulus and shear modulus decrease sharply with O content, while accompanied by a sharp increase of the non-Frank-Kasper polyhedra, and the ratio of bulk modulus to shear modulus and Poisson's ratio, indicating decreased strength and improved plasticity. For Zr-rich MGs, however, the above-mentioned structural and mechanical features experience little change or only change slightly after O doping, showing low oxygen sensitivity. It is shown that the high Zr content weakens the effect of Zr-O bonding to some extent. The present study not only sheds light on the atomic-level structures of O-doped MGs, which may provide guidelines for designing MGs with low-grade materials, but also helps to explain the previous conflicting results based on the composition-dependence effect.
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