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Modeling the atomic structure of an amorphous NiZr3 alloy by anomalous wide angle x-ray scattering and reverse Monte Carlo simulation

The amorphous atomic structure of a melt-spun NiZr3 alloy was investigated using the anomalous wide angle x-ray scattering (AWAXS) and reverse Monte Carlo (RMC) simulation techniques. The AWAXS data were collected at four incident photon energies, including ones close to the Ni and Zr K-edges, and four total structure factors S(K) were derived. Differential structure factors DAS(K) around the Ni and Zr atoms were calculated through the difference between the scattered intensities on a per-atom scale obtained at incident photon energy pairs (8330, 9455 eV) and (15622, 17993 eV). The contribution of the partial SNi−Ni(K) for the Ni-DAS(K) factor is six times bigger than the one for the S(K) factors. Then, the use of the Ni-DAS(K) factor with four S(K) factors as input data for the RMC simulations has permitted us to obtain more stable partial SNi−Ni(K), SNi−Zr(K) and SZr−Zr(K) factors. The partial Sij(K) factors are very close to those reported earlier for the amorphous NiZr2 alloy. The structural data (coordination numbers and interatomic distances) for the first neighbors for both amorphous NiZr2 and NiZr3 alloys are also very similar.