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

Yaroslavna O Kashyrina; Alexey S Muratov; Volodymyr P Kazimirov; Olexandr S Roik

doi:10.1007/s00894-022-05181-0

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

J Mol Model. 2022 Jun 25;28(7):203. doi: 10.1007/s00894-022-05181-0.

Authors

Yaroslavna O Kashyrina¹, Alexey S Muratov², Volodymyr P Kazimirov¹, Olexandr S Roik¹

Affiliations

¹ Faculty of Chemistry, Taras Shevchenko National University of Kyiv, 12, Lva Tolstoho str., Kiev, 01033, Ukraine.
² Faculty of Chemistry, Taras Shevchenko National University of Kyiv, 12, Lva Tolstoho str., Kiev, 01033, Ukraine. muratov_os@univ.kiev.ua.

PMID: 35752709
DOI: 10.1007/s00894-022-05181-0

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.

Keywords: Aluminum-copper melts; Molecular dynamic; Short-range order; X-ray diffraction.