About this Abstract |
Meeting |
2nd World Congress on High Entropy Alloys (HEA 2021)
|
Symposium
|
2nd World Congress on High Entropy Alloys (HEA 2021)
|
Presentation Title |
Theoretical Predictions of Short-range Order in High Entropy Alloys |
Author(s) |
You Rao, William Curtin |
On-Site Speaker (Planned) |
William Curtin |
Abstract Scope |
Chemical short-range order (SRO) has been suggested to have an impact on the mechanical properties of high entropy alloys (HEAs) but the experimental quantification of SRO is challenging and computational work is usually on specific alloys. Here we present a theoretical framework where a crystal is partitioned into assumed uncorrelated units as molecules in a gas, leading to an analytic solution for the equilibrium compositions of all possible molecule configurations, from which the Warren-Cowley SRO parameters can be determined. We apply the approach to various crystal structures/pair distances and demonstrate the accuracy by comparison to direct Monte Carlo simulations. It reduces to the quasichemical approximation for binary alloys with near-neighbor interactions and can be easily generalized to multicomponent systems. The method provides a fast estimate of SRO based on any approximate source of inputs and so can help guide the design of new alloys with desired levels of SRO. |
Proceedings Inclusion? |
Undecided |