Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems

R Fereidonnejad and AO Moghaddam and M Moaddeli, COMPUTATIONAL MATERIALS SCIENCE, 213, 111685 (2022).

DOI: 10.1016/j.commatsci.2022.111685

Interatomic potentials for the Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The fundamental ma- terials properties (structural, thermodynamic and elastic behaviors of different intermetallics) could be readily described with the potentials using molecular dynamic simulation (MD), in rational agreements with experi-mental or first principles data. The potentials are further utilized to develop an interatomic potential for the (TiZrNbHfTa)Al3 high entropy intermetallic compound (HEIC), which open the door to understand atomic scale behavior of HEICs.

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