Microdomain atomic structure of Zr50Pd40Al10 metallic glasses and its formation mechanism

doi:10.1016/j.jmst.2018.09.044

Abstract

Abstract:

Zr-based Zr₅₀Pd₄₀Al₁₀ metallic glasses has not only crystalline phases of about 5?nm in diameter but also amorphous phases. In this work, the radial distribution functions (RDFs) of amorphous structure of Zr₅₀Pd₄₀Al₁₀ metallic glasses were firstly measured by electron diffraction, and then Reverse Monte Carlo (RMC) optimization accompanied by density functional theory (DFT) calculations. The amorphous structure has not only short-range order but also good medium-range order. In the RDFs of its amorphous structure, the first and the second peaks are located at 2.96?? and 4.79??, respectively. Partial radical distribution functions (PRDFs) show that the contributions of the first and the second nearest-neighbor distances of various atom pairs to the G(r) peak values, and the first nearest-neighbor distances of Pd-Zr and Zr-Zr atom pairs are the sources of main G(r) peak values between 2?? and 6??. The competition mechanism for generating the Pd₂₅Zr₅₅Al₂₀ amorphous phase and the intermetallic crystalline phase Pd₁₁Zr₉ is associated with the differences of atomic radius, the proportion, and the melting point of different atoms, as well as the heat of mixing between atoms, leading to an equilibrium state of the two phases. Accordingly, a composite system with intertwined nanocrystals and amorphous phases is in turn formed, and improves the stability of the material.

Key words: Metallic glasses, Radial distribution function, Electron diffraction, Density functional theory, Formation mechanism

Kai Li, Fangliang Gao, Yu-Jen Chou, Kaixiang Shen, Guoqiang Li. Microdomain atomic structure of Zr₅₀Pd₄₀Al₁₀ metallic glasses and its formation mechanism[J]. J. Mater. Sci. Technol., 2019, 35(3): 248-253.

Figures/Tables 9

Fig. 1 shows the typical HRTEM micrograph from Zr50Pd40Al10. We find that the as-quenched Zr50Pd40Al10 is actually of mixed crystalline and amorphous structures. The crystallites have a quite uniform size of about 5?±?2?nm in diameter over the whole sample, and are discretely distributed in the amorphous structure as a connected network, which is different from those detached nanocrystallites. The lattice fringes from the nanocrystallites can be clearly observed. Interestingly, the volume fractions of the crystalline grains is about the same as that for the amorphous structure in terms of the respective area in the HRTEM micrograph, which will be confirmed by our later EDX results.

Fig. 1. A typical HRTEM image from Zr50Pd40Al10 metallic glass.

Fig. 2. SAED pattern collected from the local area. A beam stopper was used during the recording of diffraction pattern.

Fig. 3. (a) Diffraction pattern of amorphous Pd25Zr55Al20; (b) diffraction pattern of nanocrystalline phase Pd11Zr9 ([010] zone axis, tetragonal).

Fig. 4. From the SAED pattern to an RDF: (a) I(q) from Pd25Zr55Al20 metallic glass; (b) enlargement of (a) at high scattering angles; (c) reduced intensity function φ(q) (damped and undamped); (d) RDF at the examined position in Pd25Zr55Al20 metallic glass.

Fig. 5. RDF curves obtained from simulation after DFT and experiment.

Fig. 6. PRDFs of Pd25Zr55Al20 after DFT optimization.

Fig. 7. Atomic structure of Pd25Zr55Al20 after RMC and DFT optimizations (celadon balls represent Zr atoms, dark blue balls represent Pd atoms, and pink balls represent Al atoms).

Fig. 8. HRTEM image of interface structure between nanocrystals and amorphous phases in Zr50Pd40Al10 (magnification factor: 500?K).

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Microdomain atomic structure of Zr₅₀Pd₄₀Al₁₀ metallic glasses and its formation mechanism

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