Simulation study for atomic size and alloying effects during forming processes of amorphous alloys
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A molecular dynamics (MD) simulation study has been performed for the solidification processes of two binary liquid alloys Ag6Cu4 and CuNi by adopting the quantum Sutton-Chen many-body potentials. By analyzing bond-types, it is demonstrated that at the cooling rate of 2×1012K/s, the CuNi forms fcc crystal structures, while the Ag6Cu4 forms amorphous structures. The original reason is that the atomic radius ratio (1.13) of the CuAg is bigger than that (1.025) of the CuNi. This shows that the atomic size difference is indeed the main factor for forming amorphous alloys. Moreover, for Ag60Cu40, corresponding to the deep eutectic point in the phase diagram, it forms amorphous structure easily. This confirms that as to the forming tendency and stability of amorphous alloys, the alloying effect plays a key role. In addition, having analyzed the transformation of microstructures by using the bond-type index and cluster-type index methods, not only the key role of the icosahedral configuration to the formation and stability of amorphous alloys can be explained, but also the solification processes of liquid metals and the characteristics of amorphous structures can be further understood.
Keywordsamorphous alloys solidification processes atomic size effect alloying effect computer simulation
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