Figure 4: Energy vs. lattice parameter from MD simulations.
From: Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy
Cohesive energies (diamonds in red) are shown as a function of lattice parameter calculated from MD simulations for Al0.1CrCoFeNi. Equilibrium lattice parameters from first-principles (3.57 Å from GGA-c, and 3.45 Å from LDA) and MD (3.55 Å) calculations are in good agreement with the experiment at room temperature (3.57 Å)30.
