Mechanism of Ag and Al on improving the glass forming ability of CuZr-based alloys

Abstract

By a mean field theoretical computation, the equilibrium distributions of additional Ag and Al in the crystalline phase of CuZr-based alloys were determined to occupy the two sublattices of the B2 structure randomly. With the molecular dynamics technique, the effects of Ag and Al on the enthalpy difference (ΔH) between the supercooled melt and the crystalline phase were evaluated. The improved glass forming ability of Cu₄₅Zr₄₅Al₁₀ and Cu₄₅Zr₄₅Ag₁₀ can be attributed to their remarkably smaller ΔH than that of CuZr. The calculated diffusion coefficients are more sensitive to the atomic weight of the component atoms than to their interaction strength. As the component atom with the largest mass, the additional Ag increases the viscosity of the supercooled melt significantly and the experimentally stronger glass formation ability of Cu₄₅Zr₄₅Ag₁₀ than Cu₄₅Zr₄₅Al₁₀ can be well understood.

Keywords

metallic glass / ternary systems / computer simulation / glass forming ability / atomistic simulation / site occupancy

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