Advances in Multi-Principal Elements Alloys X: Structures and Modeling: On-Demand Poster Session
Sponsored by: TMS Functional Materials Division, TMS Structural Materials Division, TMS: Alloy Phases Committee, TMS: Mechanical Behavior of Materials Committee
Program Organizers: Peter Liaw, University of Tennessee; Michael Gao, National Energy Technology Laboratory; E-Wen Huang, National Chiao Tung University; Jennifer Carter, Case Western Reserve University; Srivatsan Tirumalai; Xie Xie, Ford Motor Company; Gongyao Wang, Alcoa Technical Center
Monday 8:00 AM
March 14, 2022
Room: Advanced Materials
Location: On-Demand Poster Hall
First-principles Study of Quaternary High Entropy Alloys Consisting of Fe-Ni-Co-Cr-Mn/Pd
: Nguyen-Dung Tran1; Lui Chang2; Ying Chen1; 1Tohoku University; 2The Institute of Statistical Mathematics
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.