Al-Cu

Note: cif files list the structures of the unit cell.

Ab initio Calculations

Ab initio calculations were carried out with the Vienna Ab initio simulation package (VASP), employing the projector augmented wave (PAW) and planewave methods. Unless specified, 2x2x2 Monk-Horst K-point grids have been used. Calculations were performed under periodic boundary conditions.  Cu electron configuration: [Ar]3d94s2. Energy cutoff: 331.0 eV. 

1. eos = equation of states. c.f., Rose's universal equation for the eos's of metals.  

2. cg = conjugate gradient energy minimization, i.e., atoms are relaxed using the conjugate gradient algorithm.

3. NVT ab initio molecular dynamics. Temperature is controlled by velocity scaling. Total timesteps: 1600; each timestep represents 5 fs. 

13. Classical MD employing preliminarily optimized EAM parameters to generate configurations for further EAM parameter refinement. This iterative process resembles the back-propagation method in artificial neuron networks.  

EAM potential

Interatomic potential: CuAl_lammps.eam

Intermetallics properties predicted by EAM