| Title | Effects of Oxygen Impurities on Glass-Formation Ability in Zr2Cu Alloy |
| Publication Type | Journal Article |
| Year of Publication | 2016 |
| Authors | Wang, ZY, Huang, L, Yue, GQ, Shen, B, Dong, F, Zhang, RJ, Zheng, YX, Wang, SY, Wang, CZ, Kramer, J, Ho, KM, Chen, LY |
| Journal | Journal of Physical Chemistry B |
| Volume | 120 |
| Pagination | 9223-9229 |
| Date Published | 09 |
| Type of Article | Article |
| ISBN Number | 1520-6106 |
| Accession Number | WOS:000382596700048 |
| Keywords | augmented-wave method, bulk metallic glasses, chemistry, degrees-c, initio molecular-dynamics, liquid, phase, range order, zr |
| Abstract | 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. |
| DOI | 10.1021/acs.jpcb.6b06306 |
| Custom 1 | Structures and Dynamics |
| Alternate Journal | J. Phys. Chem. B |
