| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Entropy Alloys IX: Structures and Modeling
|
| Presentation Title |
An Averaged Cluster Approach to Include Chemical Short Range Order in First Principles Calculations with Application to High Entropy Alloys |
| Author(s) |
Vishnu Raghuraman, Yang Wang, Michael Widom |
| On-Site Speaker (Planned) |
Michael Widom |
| Abstract Scope |
The single-site Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) ignores short range ordering present in disordered metallic systems. We establish a new technique to fix this shortcoming by embedding an averaged cluster that displays chemical short range order (SRO). The degree of SRO can be tuned by externally defined order parameters. The validity of this method is demonstrated by applying it to two alloy systems - the CuZn body centered cubic (BCC) solid solution, and AlCrTiV, a four-element BCC high entropy alloy. We demonstrate that in each case the resulting total energies select preferred patterns of B2-like chemical occupation. In the case of the high entropy alloy we show that the electronic density of states favors patterns of chemical order that place the Fermi energy in a pseudogap. |
| Proceedings Inclusion? |
Planned: TMS Journal: Metallurgical and Materials Transactions |