Journal
SCRIPTA MATERIALIA
Volume 132, Issue -, Pages 9-12Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2017.01.001
Keywords
High entropy alloys; Ab initio calculation; Monte Carlo simulations; Phase prediction
Categories
Funding
- Seed Grant through the Center for Emergent Materials
- NSF MRSEC Center at The Ohio State University [DMR-1420451]
- NSF [DMR-1553355]
- Air Force Office of Scientific Research [FA9550-12-1-0059]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1553355] Funding Source: National Science Foundation
Ask authors/readers for more resources
A Multi-Cell Monte Carlo Relaxation - (MC)(2) Relaxation - method, is introduced to predict stable phases of alloys, using ab initio energies. This method uses two parallel supercells for independent energy optimizations while allowing for atom swaps between/within the two supercells, and is particularly useful in predicting ordering or phase separation in multicomponent alloys. We predict the expected phases in the Au-Pt and Hf-Zr binary systems. In case of the HfNbTaZr high-entropy alloy, we predict separation into HfZr and TaNb phases, in agreement with recent experiments. Finally, we compare the method with other approaches that perform similarly unbiased searches. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available
Share Paper
