The search for high entropy alloys: A high-throughput ab-initio approach
By Yoav Lederer, Cormac Toher, Kenneth S. Vecchio, Stefano Curtarolo. Acta Materialia, 2017
185 citations recorded by the source corpus.
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "$\textit{in silico}$" the solid solution forming ability of multi-component systems remains yet to be developed. In this article, we propose a novel high-throughput approach for estimating the transition temperature of a solid solution: $\textit{ab-initio}$ energies are incorporated into a mean field statistical mechanical model where the relative entropy, Kullback-Leibler divergence, is the key order parameter following the evolution of disorder. The method is corroborated by Monte Carlo simulations and the results from the current most reliable data for binary, ternary, quaternary and quinary systems (96.6%; 90.7%; 100% and 100%, of correct solid solution predictions, respectively). By scanning through the many thousands of systems available in the $\small{\mathrm{AFLOW}}$ consortium repository, it is possible to predict a plethora of potential previously unknown quaternary and quinary solid solutions for future experimental validation.
Subfields: Aerospace Engineering, Mechanical Engineering
View Paper: https://www.semanticscholar.org/paper/cf62f2b8bf8a3f19a646caf3ba42016113135e97
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Aerospace Engineering
- Yuji Ikeda
- Fritz Körmann
- Blazej Grabowski
- Tyler J. Harrington
- Stefano Curtarolo
- Cormac Toher
- Kenneth S. Vecchio
In Mechanical Engineering
- Yuji Ikeda
- Fritz Körmann
- Blazej Grabowski
- Tyler J. Harrington
- Stefano Curtarolo
- Cormac Toher
- Kenneth S. Vecchio
Citations in the corpus
- High-entropy high-hardness metal carbides discovered by entropy descriptors (2018, methodology): “approaches, such as the LTVC method [45], and is beyond the scope of this article.”
- Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys (2019, methodology): “[164] performed a high-throughput study using the data in AFLOW [186] and evaluated the order-disorder phasetransition temperatures employing the quasichemical approximation.”