Experimental and computer simulation determination of the structural changes occurring through the liquid–glass transition in Cu–Zr alloys

  title={Experimental and computer simulation determination of the structural changes occurring through the liquid–glass transition in Cu–Zr alloys},
  author={Mikhail I. Mendelev and Matthew J. Kramer and Ryan T. Ott and Daniel J. Sordelet and Matthew F. Besser and Andreas Kreyssig and A I Goldman and Victor Wessels and Kisor Kumar Sahu and Kenneth F Kelton and R. W. Hyers and S. M. Canepari and Jan R. Rogers},
  journal={Philosophical Magazine},
  pages={3795 - 3815}
Molecular dynamics (MD) simulations were performed of the structural changes occurring through the liquid–glass transition in Cu–Zr alloys. The total scattering functions (TSF), and their associated primary diffuse scattering peak positions (K p), heights (K h) and full-widths at half maximum (K FWHM) were used as metrics to compare the simulations to high-energy X-ray scattering data. The residuals of difference between the model and experimental TSFs are ∼0.03 for the liquids and about 0.07… 

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