This is the repository of the work "Toward Controllable and Predictable Synthesis of High-Entropy-Alloy Nanocrystals," containing the inputs and outputs of VASP computations. The results are summarized in Figure 1.
Figure 1. The
The flowchart of our computations is summarized in Figure 2. A 3x3 5-layer (111) slab created from fcc crystal (a = 2.3 Å for primitive cell, vacuum layer = 15 Å) was constructed first, which was followed by random assignment of element on each lattice point.
Figure 2. The flowchart of surface structure construction. The “1NN” stands for “the first nearest neighbor on the top layer.
This folder contains input files for geometry optimization (optimization/) and molecular dynamics dimulations (MD/) computations by VASP. In optimization folder, there are INCAR and KPOINTS. In MD folder, there are four subfolders and there are INCAR and KPOINTS in each subfolder. The heating process is summarized in Figure 3.
a. Heating up to 6000K (heating_to_6000/)
b. Equilibration at 6000K (equil_at_6000/)
c. Cooling down to 300K (cooling_to_300/)
d. Equilibration at 300K (equil_at_300/)
Figure 3. The thermal process of the “melt & quench” procedure. Three disordered slabs are constructed by quenching at different time steps from 6000 K to 300 K.
This folder contains the H-adsorption free energy in eV and json format (deltaGH.json) and stuctures (CONTCAR) of all slabs (with and without H adsorption) considered in this work. For the nomenclature, please refer to the supporting information of the work. Threre are four different types of slabs:
a. Smooth primitive (smooth_primitive)
b. Smooth vacancy (smooth_vacancy)
c. Smooth step (smooth_step)
d. Disordered (amorphous)
In each folder, there are two subfolders:
a. Slab without H adsorbate (wo_H)
b. Slab with H adsorbate (w_H)