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

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Materials Science

Background:

• Understanding the atomic structure of liquid alloys is crucial for predicting their properties.
• Aluminum-copper alloys are technologically important, but their melt-phase behavior requires further investigation.

Purpose of the Study:

• To experimentally and computationally investigate the short-range and medium-range order in Al-Cu melts.
• To determine the most suitable interatomic potentials for simulating Al-Cu melts.

Main Methods:

• Experimental X-ray diffraction at elevated temperatures.
• Molecular dynamics (MD) simulations using various interatomic potentials.
• Analysis of partial structure factors and pair correlation functions.

Main Results:

• Experimental X-ray diffraction data were obtained for Al-rich and Cu-rich Al-Cu melts.
• The bond-order potential showed the best agreement with experimental data for Al-rich melts.
• The embedded atom method (EAM) potential was suitable for Cu-based binary melts.
• Detailed analysis of short-range order (SRO) and medium-range order (MRO) was performed.

Conclusions:

• The study successfully identified accurate computational models for Al-Cu melts.
• The formation of chemical short-range order and medium-range order was confirmed and discussed.
• This work provides valuable insights into the liquid structure of Al-Cu alloys.