Temperature Dependences of Peak Positions in Pair Distribution Function of Metallic Liquids

The temperature dependences of the peak positions in pair distribution functions G(r) of pure metallic zinc (Zn) and indium (In) liquids have been studied using high-energy X-ray diffraction together with ab initio molecular dynamic simulations. It has been demonstrated that the first peak positions in G(r) of both Zn and In move to small r, whereas the second peak positions exhibit opposite movements with increasing temperature, originating from different thermal responses of polyhedron connections. However, the third, above peaks in G(r) in both liquids shift to large r with the expansion coefficients smaller than the values of bulk liquids.