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The structure model of amorphous alloy at 400 K from the constrained RMC simulation reproduce well the structure factor from experimental XRD (a) and partial PCFs from ab initio MD [(b), (c), and (d)]. For comparison, the structure factor obtained from the ab initio MD is also included in (a).
An isosurface of the atomic density distribution around (a) Pd and (b) Zr atoms obtained using the cluster alignment method. The ball-and-stick models for the extended (c) Pd- and (d) Zr-centered clusters are derived from the local maxima of the atomic density distribution around Pd and Zr atoms, respectively. Yellow, red, green, and blue colors represent the cluster center, the first, the second, and the third shell of the extended clusters, respectively.
Spatial distribution of the Bergman-type clusters. The Zr atoms are yellow and the Pd atoms are blue. For clarity, only the first two shells of these clusters are shown.
Bond lengths (Å) and CNs in metallic glasses. The value for “A-B” pairs denotes the number of B atoms around A atoms. The values for amorphous are experimental results from Refs. 12 and 13 (in parenthesis).
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