|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Advances in Multi-Principal Elements Alloys X
||First-principles study of Quaternary High Entropy Alloys consisting of Fe-Ni-Co-Cr-Mn/Pd
||Nguyen-Dung Tran, Lui Chang, Ying Chen
|On-Site Speaker (Planned)
We recently investigated quinary high entropy alloy (HEA) FeNiCoCrPd which is synthesized by substituting Mn in Cantor alloy by Pd and found the inhomogeneous feature of Pd increases the average atomic local displacement to a moderate amount, consequently enhances its mechanical properties (J. Phase Equilib. Diffus, doi:10.1007/s11669-021-00900-1, 2021). To reveal thoroughly the electronic mechanism of the substitution effect of Pd and other elements, we investigated systematically quaternary fcc HEAs consisting of Fe-Ni-Co-Cr-Mn/Pd by first-principles thermodynamics based on special quasi-random structure. The electronic structures and the contribution of different types of free energies including vibrational, thermal electronic, and entropy of mixing were calculated for both equiatomic and non-equiatomic compositions, with paying attention on the effect of inhomogeneous and the structure stability at finite temperatures. Furthermore, the prediction of stabilities of more HEAs containing other elements (X=Mg, Al, Si, 3d, 4d elements) have been attempted using machine learning.
||High-Entropy Alloys, Modeling and Simulation,