Interatomic potentials based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) will be developed for several binary pairs in Co-Ni-Al-Ti-V-Ta-Cr system. Then, the structural, mechanical and thermodynamic properties of various stable and metastable phases in these systems will be calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. The potentials should be able to predict the physical and mechanical properties of binary systems in good...Подробнее

1. Developing interatomic potentials based on second nearest-neighbor modified embedded-atom method (2NN MEAM) for high-entropy alloys to conduct large-scale molecular dynamic (MD) simulation. 2. Discovering new alloys with suitable ductility at ambient temperature through MD simulation. 3. Calculating different fundamental properties of high entropy alloys

Weekly meetings will be conducted and a report on work progress should be presented.

The results will be published as a scientific article in journals indexed by Scopus and WoS, preferably Q1 journals. Publishing the results in a conference will be also considered.

The LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) will be used for coding. Avagadro software, Visual Molecular Dynamics (VMD) and VESTA will be used for creating crystal structures and visualizing MD results. The graphical interactive MEAM parameter calibration (MPCv4) tool within MATLAB will be employed for fitting. The necessary training will be provided for each software.

The initial potential parameters have been already determined and some properties of materials have been also calculated.