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Effects of Oxygen Impurities on Glass-Formation Ability in Zr2Cu Alloy

TitleEffects of Oxygen Impurities on Glass-Formation Ability in Zr2Cu Alloy
Publication TypeJournal Article
Year of Publication2016
AuthorsWang, ZY, Huang, L, Yue, GQ, Shen, B, Dong, F, Zhang, RJ, Zheng, YX, Wang, SY, Wang, CZ, Kramer, J, Ho, KM, Chen, LY
JournalJournal of Physical Chemistry B
Date Published09
Type of ArticleArticle
ISBN Number1520-6106
Accession NumberWOS:000382596700048
Keywordsaugmented-wave method, bulk metallic glasses, chemistry, degrees-c, initio molecular-dynamics, liquid, phase, range order, zr

on is formed around the O impurity. Most of the Zr atoms in the octahedron also serve as the bridging atoms for cross-linked Kasper polyhedral network, resulting in an O-centered medium range order (MRO) structure. Meanwhile, Cu atoms are moved away from the first shell of O-centered octahedral clusters. With 1 at % O impurities, the fractions of Zr-centered clusters are less affected, while the increase of ideal icosahedral order and decrease of distorted icosahedral order lead to a more stable atomic structure. This result suggests that a low concentration of O impurities would improve the GFA in Zr2Cu alloy. However, when similar to 5 at. % O impurities are included, the ideal icosahedral clusters and Zr-centered Kasper polyhedra are seriously suppressed by the formation of O-centered MRO, which can lead to deterioration of GFA. Our analyses provide useful insight into glass formation behavior in O-doped metallic alloy systems.

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Structures and Dynamics

Alternate JournalJ. Phys. Chem. B