Visualizing temperature-dependent phase stability in high entropy alloys
| Autor: | Wei Chen, G.B. Bokas, Daniel Evans, Jiadong Chen, Geoffroy Hautier, Wenhao Sun |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Component (thermodynamics) High entropy alloys Thermodynamics Inverse Barycentric coordinate system Stability (probability) Computer Science Applications QA76.75-76.765 Mechanics of Materials Modeling and Simulation Metastability TA401-492 General Materials Science Computer software Representation (mathematics) Materials of engineering and construction. Mechanics of materials Phase diagram |
| Zdroj: | npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021) |
| ISSN: | 2057-3960 |
| DOI: | 10.1038/s41524-021-00626-1 |
| Popis: | High entropy alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. In the design of HEAs, great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-phase stability regions, but this process is hindered by the difficulty of navigating stability relationships in high-component spaces. Traditional phase diagrams use barycentric coordinates to represent composition axes, which require (N – 1) spatial dimensions to represent an N-component system, meaning that HEA systems with N > 4 components cannot be readily visualized. Here, we propose forgoing barycentric composition axes in favor of two energy axes: a formation-energy axis and a ‘reaction energy’ axis. These Inverse Hull Webs offer an information-dense 2D representation that successfully captures complex phase stability relationships in N ≥ 5 component systems. We use our proposed diagrams to visualize the transition of HEA solid-solutions from high-temperature stability to metastability upon quenching, and identify important thermodynamic features that are correlated with the persistence or decomposition of metastable HEAs. |
| Databáze: | OpenAIRE |
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