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phase diagrams

Investigating phase formations in cast AlFeCoNiCu high entropy alloys by combination of computational modeling and experiments

Submitted by mohsenzaeem on
research
high entropy alloys
DFT
phase diagrams
HTXRD
SEM
EBSD

Selection and thermal stability of phases are important in design of high entropy alloys (HEA). In this study, phase formations in cast AlFeCoNiCu HEA were investigated. Ab-initio molecular dynamics (AIMD) simulations were used to determine crystal structures of phases at different temperatures in equiatomic composition of AlFeCoNiCu. The AIMD results showed a possible coexistence of a face-centered cubic (fcc) phase and a bodycentered cubic (bcc) phase at the room temperature and indicated stabilization of a single fcc phase above 1070 K at the equiatomic composition of AlFeCoNiCu.

Combined EAM and Stillinger-Weber potential and Combined EAM and Tersoff Potential

Submitted by Anonymous (not verified) on
research
molecular dynamics
interatomic potentials
phase diagrams

We have combined the EAM and the SW and the TF potentials in one functional form. This functional form allows the modeling of metal covalent systems (M-Si,Ge,C,SiC) very efficiently allowing the study of large systems. The potential iscalled as the "Angular-dependent Embedded Atom Method".

 

 

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