Cr-Fe-Ni Sigma Phase Finite Temperature Calculations

Matthew Feurer, Brandon Bocklund, Shunli Shang, Allison Beese & Zi-Kui Liu
The Cr-Fe-Ni system is of great technological importance and is a fundamental part of many key alloys. The sigma phase, much like other topologically close-packed phases, is a brittle phase that is detrimental to the properties of the alloys in which it forms. This work uses first-principles calculations based on density functional theory (DFT) to develop a description for the sigma phase using a 5 sublattice model with magnetic configurations considered. A high-throughput DFT workflow...
This data center is not currently reporting usage information. For information on how your repository can submit usage information, please see our Documentation.