X-ray diffraction study and molecular dynamic simulation of liquid Al-Cu alloys: a new data and interatomic potentials comparison.

Abstract

The experimental X-ray diffraction study of the Al[Formula: see text]Cu[Formula: see text] (at 1010 and 1310[Formula: see text]C) and Al[Formula: see text]Cu[Formula: see text] (at 1100 and 1400[Formula: see text]C) melts was performed. MD simulation of the Al[Formula: see text]Cu[Formula: see text], Al[Formula: see text]Cu[Formula: see text], Al[Formula: see text]Cu[Formula: see text], Al[Formula: see text]Cu[Formula: see text], Al[Formula: see text]Cu[Formula: see text], and Al[Formula: see text]Cu[Formula: see text] melts was carried out using several interatomic interaction potentials. It was found that the best agreement with experimental structural and transport data was achieved using the bond-order potential for the Al-Cu melts with predominant content of aluminum and embedded atom method potential for the Cu-based binary melts. The detailed analyses of short-range order in the Al-Cu melts were performed using partial structure factor and pair correlation function calculated from MD models. The formation of the chemical short-range order and medium-range order in the investigated melts was discussed.