Short-range order in ab initio computer generated amorphous and liquid Cu–Zr alloys: A new approach

Using ab initio molecular dynamics and a new approach based on the undermelt-quench method we generated amorphous and liquid samples of CuxZr100−x (x=64, 50, 36) alloys. We characterized the topology of our resulting structures by means of the pair distribution function and the bond-angle distribution; a coordination number distribution was also calculated. Our results for both amorphous and liquids agree well with experiment. Dependence of short-range order with the concentration is reported. We found that icosahedron-like geometry plays a major role whenever the alloys are Cu-rich or Zr-rich disregarding if the samples are amorphous or liquid. The validation of these results, in turn would let us calculate other properties so far disregarded in the literature.