Modified embedded-atom method interatomic potentials for the V-X (X= Cr, Fe) binary and CoCrFeNiTiV multinary alloys

Interatomic potentials based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) have been developed for Fe-V and Cr-V binary alloys. The structural, mechanical and thermodynamic properties of various stable and metastable phases in Fe-V and Cr-V binary systems were calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. A good consistency between the MD-calculated data and the experimental data or first-principles calculations was obtained. The potentials were further employed to predict several chemically complex intermetallic alloys (CCIAs) with stable B2 and L12 ordered structures in CoCrFeNiTiV system. Finally, this work pave the way to investigate the atomic scale physical metallurgy of V-containing and chemically complex intermetallic alloys and adjust their composition and microstructure to meet the specific requirements entailed in advanced applications. © 2024 Elsevier Ltd