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The previously discussed anomalous behavior (i.e. negative) of the thermalexpansion coefficient obtained from the pair correlation function is examinedin the context of the nearest-neighbor distance (bond length) distribution. Thebond length distribution is obtained from a Voronoi tessellation analysis ofthe atomic structures obtained from both reverse Monte Carlo simulations ofx-ray scattering data and molecular dynamics simulations. When a robust measureof central tendency (mean or median) is used a positive thermal expansion isobtained from the temperature-dependent bond length that has the same magnitudeas that obtained from direct measurements of the volume as a function oftemperature. The same is true when larger neighbor distances, as obtained inhigher order peaks in the pair distribution function are tracked. This callsinto question the recent claim that fragility of metallic liquids is embeddedin these higher order peaks. It also shows that the previously reportedanomalous contraction of the bond length arise from tracking the mode, whichdoes not account for the skewness of the distribution.

Estimates of bond length and thermal expansion coefficients from x-ray scattering experimental data using reverse Monte Carlo simulations