Predictive multiphase evolution in Al-containing high-entropy alloys. Issue 1 (December 2018)

• Record Type: Journal Article
• Authors: Santodonato, L.; Liaw, P.; Unocic, R.; Bei, H.; Morris, J.
• Is Part Of: Nature communications. Volume 9:Issue 1(2018)
• Page Start: 1
• Page End: 10
• Publication Date: 2018-12
• Subjects: Biology -- Periodicals; Physical sciences -- Periodicals; 505
• DOI: 10.1038/s41467-018-06757-2
• Languages: English
• ISSNs: 2041-1723

Abstract

Abstract The ability to predict and understand phases in high-entropy alloys (HEAs) is still being debated, and primarily true predictive capabilities derive from the known thermodynamics of materials. The present work demonstrates that prior work using high-throughput first-principles calculations may be further utilized to provide direct insight into the temperature- and composition-dependent phase evolution in HEAs, particularly Al-containing HEAs with a strengthening multiphase microstructure. Using a simple model with parameters derived from first-principles calculations, we reproduce the major features associated with Al-containing phases, demonstrating a generalizable approach for exploring potential phase evolution where little experimental data exists. Neutron scattering, in situ microscopy, and calorimetry measurements suggest that our high-throughput Monte Carlo technique captures both qualitative and quantitative features for both intermetallic phase formation and microstructure evolution at lower temperatures. This study provides a simple approach to guide HEA development, including ordered multi-phase HEAs, which may prove valuable for structural applications. Exploration of high entropy alloy phases where little experimental data exists is still challenging. Here, the authors develop an approach where parameters from first principle simulations are incorporated into Monte Carlo simulations to reproduce phase evolution of aluminium-containing high entropy alloys.