Temperature-induced structural evolution in liquid Bi86.8Au13.2 alloy

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Temperature-induced structural evolution of a liquid Bi86.8Au13.2 alloy has been investigated by combining in situ high-energy x-ray diffraction with ab initio molecular dynamics simulations. It shows that a reversible liquid-to-liquid crossover (LLC) appears in the liquid Bi86.8Au13.2 alloy at around 700-800 K, which could be attributed to the decrease of Au around Au atoms and the increase of coordination number around Bi atoms in the short range. In addition, the appearance of an additional subpeak between the main first and second peak in g(r) implies that this LLC could link with the low-temperature liquid, which tends to have the local atomic packing of solid Au2Bi and Bi crystalline phases through the structural heredity.