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

YO Kashyrina and AS Muratov and VP Kazimirov and OS Roik, JOURNAL OF MOLECULAR MODELING, 28, 203 (2022).

DOI: 10.1007/s00894-022-05181-0

The experimental X-ray diffraction study of the Al40Cu60 (at 1010 and 1310 degrees C) and Al25Cu75 (at 1100 and 1400 degrees C) melts was performed. MD simulation of the Al86Cu14, Al75Cu25, Al70Cu30, Al60Cu40, Al40Cu60, and Al25Cu75 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.

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