Competition of Bergman-type approximants with other packing motifs in the Cu-Zr system

Knowledge about the topological and chemical ordering in metallic liquids and glasses is essential in predicting phase selection and understanding glass formation dynamics. Taking the Cu-Zr system as an example, previous studies have established Bergman-type medium-range ordering (MRO) from a structural analysis with cluster alignment methods [1]. In this study, we examine the thermodynamic stability of a crystalline approximant of Bergman-type quasicrystals [2] against packing geometries existing in other intermetallic compounds for a wide range of Cu compositions. The most stable structures for each structural motif at each Cu composition are obtained using an efficient genetic-algorithm search. Our results show that the Bergman-type approximant structure is thermodynamically favored over other packing geometries at the glass-forming region with Cu compositions around 65{\%}, reaffirming the Bergman-type MRO is the lowest energy in Cu-Zr glasses.\\[4pt] [1] X. W. Fang, C. Z. Wang, Y. X. Yao, Z. J. Ding, and K. M. Ho, Phys. Rev. B 82, 184204 (2010).\\[0pt] [2] G. Bergman J. L. T. Waugh, and L. Pauling, Acta Cryst. 10, 254 (1957).