Experimental complexity and inconveniencies make computational techniques, covering atomic level simulations and semi-empirical thermodynamics-based models, one of the most efficient strategies of materials design and properties prediction. Structural inherence of atomic building blocks and its relation to the thermophysical properties such as diffusion and viscosity are very demanding and their knowledge is still highly desirable for understanding and description of solidification process involving fluid flow.
In this contribution, we discuss the relationship between structural and transport properties of liquid Al - based alloys using different computational methods: first-principles calculations, molecular dynamics as well as semi-empirical models, confronted with experiment. Al-based alloys have received substantial interest, both scientific and industrial (mainly in light weight metal, automotive or aerospace industry), and more importantly, they are known to form complex metallic phases upon solidification.
We demonstrate compositional and temperature structure evolution and its impact on the kinetics and thermodynamics of liquid Al-based alloys using new methodological molecular dynamics improvements retained to first-principles computations and experimental data. Structural studies concern chemical and topological description of short-range ordering the atomic structures evolving with time and temperature.
Detailed insight into the nature of atomic interactions and a highly compatible description have been obtained, which allowed to accurately understand and describe physical phenomena occurring in liquid and undercooled state since a melt is solidified.