| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond V
|
| Presentation Title |
Probing Phase Stability in CrMoNbV Using Atomistic Simulations, CALPHAD Calculations and Experiments |
| Author(s) |
Amit Samanta, Siya Zhu, Jibril Shittu, Aurelien Perron, Chiraag Nataraj, Joel Berry, Joseph T McKeown, Axel van de Walle |
| On-Site Speaker (Planned) |
Amit Samanta |
| Abstract Scope |
High entropy alloys (HEA), a novel class of materials with multiple principal elements, allow us to tune the properties within a wide composition range where the solid-solution phase is stable. However, it is difficult to experimentally determine the boundaries of the single-phase region. In this paper, we calculate the phase diagram of the CrMoNbV quaternary system, as well as its constituent binary and ternary subsystems, using a combination of atomistic simulations, cluster expansion method and CALPHAD calculations. We further verify these results by carrying out experiments at two different compositions of the full quaternary system. Our work shows how these computational tools can enable efficient discovery and development of new HEAs.
This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was funded by the LDRD Program at LLNL under project tracking codes 21-ERD-005 and 22-SI-007. |