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The atomic and electronic structures of amorphous CuxZr100-x(x=36,46,50,56,64) alloys were simulated using first-principle calculations within a 400-atom supercell.The pair correlation function,coordination numbers,local cluster structures and electronic density of states were analyzed.Reasonable agreements between the theory and the experiments were obtained.The amorphous alloys exhibit different local cluster structures and can all be explained with cluster formulas [cluster](glue)1,3,where the clusters are derived from known Cu-Zr compounds.There is always a pseudogap in the density of state at the Fermi level.
The atomic and electronic structures of amorphous CuxZr100-x (x = 36,46,50,56,64) alloys were simulated using first-principle calculations within a 400-atom supercell. The pair correlation function, coordination numbers, local cluster structures and The density of states were analyzed. Reasonable agreements between the theory and the experiments were obtained. The amorphous alloys exhibit different local cluster structures and can all be explained with cluster formulas [cluster] (glue) 1,3, where the clusters are derived from known Cu-Zr compounds. There is always a pseudogap in the density of state at the Fermi level.