title: Temperature effects on atomic pair distribution functions of melts.
abstract: Using molecular dynamics simulations, we investigate the temperature-dependent evolution of the first peak position/shape in pair distribution functions of liquids. For metallic liquids, the peak skews towards the left (shorter distance side) with increasing temperature, similar to the previously reported anomalous peak shift. Making use of constant-volume simulations in the absence of thermal expansion and change in inherent structure, we demonstrate that the apparent shift of the peak maximum can be a result of the asymmetric shape of the peak, as the asymmetry increases with temperature-induced spreading of neighboring atoms to shorter and longer distances due to the anharmonic nature of the interatomic interaction potential. These findings shed light on the first-shell expansion/contraction paradox for metallic liquids, aside from possible changes in local topological or chemical short-range ordering. The melts of covalent materials are found to exhibit an opposite trend of peak shift, which is attributed to an effect of the directionality of the interatomic bonds.
authors: Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA.
authors: J
authors: J
authors: Ding
authors: I. Physikalisches Institut IA, RWTH Aachen University, Aachen 52056, Germany.
authors: M
authors: M
authors: Xu
authors: Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA.
authors: P F
authors: PF
authors: Guan
authors: Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA.
authors: S W
authors: SW
authors: Deng
authors: Chemical and Engineering Materials Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
authors: Y Q
authors: YQ
authors: Cheng
authors: Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA.
authors: E
authors: E
authors: Ma