Abstract
We have investigated the glass formation ability of Cu-Zr alloy by molecular dynamics simulation of the deposition process. The atomistic structures of ZrxCu100−x metallic glass films have been systematically examined under the growth conditions of hypereutectic-eutectic, near-eutectic, and hypoeutectic regions by the radial distribution function and simulated X-ray diffraction. The structure analysis using Voronoi polyhedron index method demonstrates the variations of short-range order and five-fold local symmetry in ZrxCu100−x metallic glass films with respect to the growth conditions. We manifest that the five-fold local symmetry is sensitive to the kinetic energy of the depositing atoms. There is positive correlation between the degree of five-fold local symmetry and glass forming ability. Our results suggest that sputtering conditions greatly affect the local atomic structures and consequential properties. The glass forming ability could be scaled by the degree of five-fold local symmetry. Our study might be useful in optimizing sputtering conditions in real experiments, as well as promising implications in material design of advanced glassy materials.
Highlights
A solid metal in general is a crystalline where atoms have long range orders
We have investigated investigated the the correlation correlation between between the the glass glass forming forming ability of the the in the deposition process of alloy thin films via molecular dynamics
We find that Zr90 Cu10 films all formed crystals under different energy deposition conditions
Summary
A solid metal in general is a crystalline where atoms have long range orders. When they are quenched with ultra-high cooling rate from melt, they form amorphous metals, namely metal glasses (MGs). In our previous work [23], we use the MD method to simulate the deposition process of Zrx Cu100−x metallic glass film and investigated the effect of different element ratios. The theory proposed by Zhang et al [29] claims that the formation of the microstructure of the multi-alloy has a direct relationship with the property parameters Ω and δ (Ω is the ratio of average melting temperature timing the mixing entropy and the mixing enthalpy, and δ is the mean square deviation of the atomic size), which can be used to predict whether the alloy can form metallic glass. For the Zr-Cu system, there are few studies on its crystal-amorphous transition and the relationship between microstructure and GFA, while current research only involves the deposition process and the mechanical properties of the metal film. Its glass forming mechanism and the relationship between microstructure and GFA have been analyzed upon these simulations
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