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

• Published in: Computational materials science Vol. 213; p. 111685
• Main Authors: Fereidonnejad, Rahele, Ostovari Moghaddam, Ahmad, Moaddeli, Mohammad
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.10.2022
• Subjects: Enthalpy; High entropy intermetallic compounds; Interatomic potential; Molecular dynamics; Molecular dynamics; Interatomic potential; High entropy intermetallic compounds; Enthalpy
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2022.111685

•2NN MEAM potentials for Al-X(X = Ti, Ta, Zr, Nb and Hf) systems have been developed.•Structural, thermodynamic and elastic properties of relevant intermetallics are reproduced.•An interatomic potential for (TiZrNbHfTa)Al3 HEIC is developed.•The potentials help to gain more understanding of atomic scale behavior of binary, multinary and HEICs. 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 materials 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 experimental 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.