title: Effects of Oxygen Impurities on Glass-Formation Ability in Zr2Cu Alloy.
abstract: Using ab initio molecular dynamics simulations, we show that oxygen (O) impurities have a noticeable influence on the glass-formation ability (GFA) in Zr2Cu alloy. Cu-centered icosahedral clusters and Zr-centered Kasper polyhedra are the dominate short-range orders in undercooled Zr2Cu liquid which are most likely to be responsible for the glass formation in Zr2Cu systems. When O is introduced, a Zr octahedron 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 ∼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.
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors: Zhanyu
authors: Z
authors: Wang
authors: Department of Physics, South University of Science and Technology of China , Shenzhen, Guangdong 518055, China.|Ames Laboratory, U.S. Department of Energy and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.
authors: Li
authors: L
authors: Huang
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors: G Q
authors: GQ
authors: Yue
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors: B
authors: B
authors: Shen
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors: F
authors: F
authors: Dong
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors: R J
authors: RJ
authors: Zhang
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors: Y X
authors: YX
authors: Zheng
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.|Ames Laboratory, U.S. Department of Energy and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.|Key Laboratory for Information Science of Electromagnetic Waves (MoE), Shanghai 200433, China.
authors: S Y
authors: SY
authors: Wang
authors: Ames Laboratory, U.S. Department of Energy and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.
authors: C Z
authors: CZ
authors: Wang
authors: Ames Laboratory, U.S. Department of Energy and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.
authors: M J
authors: MJ
authors: Kramer
authors: Ames Laboratory, U.S. Department of Energy and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.
authors: K M
authors: KM
authors: Ho
authors: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors: L Y
authors: LY
authors: Chen