Morse Interatomic Potential for High-Entropy Alloy System Co-Cr-Fe-Ni-Mn-Al (LAMMPS format)

Dataset Description This dataset contains parameters for pairwise Morse interatomic potentials developed for the 6-element system: Co-Cr-Fe-Mn-Ni-Al. Optimization Strategy and Applicability: The potential parameters were fitted to reproduce the following properties: Pure Elements: Lattice parameters and cohesive energies for all pure components, including pure Aluminum (Al) and the transition metals (Co, Cr, Fe, Mn, Ni). Cantor Alloy: Structural properties of the equiatomic quinary CoCrFeMnNi high-entropy alloy (FCC phase). Intended Use:The primary purpose of this potential is to simulate the deposition of CoCrFeMnNi thin films onto an Aluminum substrate. It accurately describes the metallic matrix of the Cantor alloy and the bulk properties of the Al substrate. Limitation Note:The cross-interaction parameters involving Aluminum (Al-X pairs) were derived using standard combination rules. The potential was not explicitly fitted to experimental data of the bulk 6-component Co-Cr-Fe-Mn-Ni-Al alloy (due to the lack of reference data for this specific system). Therefore, users should exercise caution when simulating phase transformations or mixing enthalpies in bulk Al-containing HEAs. Files included: CoCrFeNiMnAl_morse.txt: The potential parameters file for LAMMPS. in.test.txt:Test script README.txt: Instructions for use. NIST Repository Indexing:This potential is officially indexed in the NIST Interatomic Potentials Repository (IPR).