Chemical short-range order in computer-simulated metallic glasses

Abstract

Using the computer-simulated model structures of two typical metallic glasses (Ni₈₀P₂₀ and Cu₃₃Zr₆₇) reported earlier, the authors present an extension of these calculations which consists of a quantitative description of short-range order effects. Making use of the Bhatia-Thornton number-concentration formalism, partial structure factors and distribution functions are first determined and discussed. The radial concentration-correlation functions are then interpreted in terms of a generalised Warren chemical short-range order parameter; the values obtained for this parameter (-0.13 to -0.14 for Ni₈₀P₂₀ and -0.05 to -0.06 for Cu₃₃Zr₆₇) are found to be in good agreement with the corresponding experimental data.