On the transferability of classical pairwise additive atomistic force field to the description of unary and multi-component systems: applications to the solidification of Al-based alloys.

Multi-component and multiphasic materials are continually being developed for electronics, aircraft, automotive, and general applications. Integrated Computational Materials Engineering (ICME) is a multiple-length scale approach that greatly benefits from atomistic scale simulations to explore new alloys. Molecular Dynamics (MD) allows to perform large-scale simulations by using classical interatomic potentials.

On the elaboration of the next generation of thermodynamic models of solid solutions.

Thermodynamic models of solid solutions used in computational thermochemistry have not been modernized in recent years. With the advent of fast and cheap computers, it is nowadays possible to add, at a minimal computational cost, physical ingredients such as coordination numbers, inter-atomic distances and classical interatomic potentials to the function describing the energetics of ordered and disordered solid solutions. As we show here, the integration of these elements into a robust statistical thermodynamic model of solution establishes natural connections with other deterministic and stochastic atomistic methods such as Monte Carlo and molecular dynamics simulations.