About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
MS-CRADLE: A Tool for Developing Corrosion Resistant HEAs for Molten Salt Technologies |
| Author(s) |
Thien C. Duong, Xiaoli Yan, Santanu Chaudhuri |
| On-Site Speaker (Planned) |
Santanu Chaudhuri |
| Abstract Scope |
HEAs are potential container materials for molten salt (MS) technologies. Although their aqueous corrosion have been studied, little is known about how they interact with MS. Interesting questions are: how do thermodynamics of alloys and salts affect corrosion? More specifically, are high-energy surfaces/GBs susceptible to MS attack? Would depletion happen and alter HEAs' stability? What role ionic impurities play? Since the composition space of HEAs are higher than conventional alloys, their R&D cost is higher. To reduce the cost, we present our initial results from a high-throughput modeling framework for Molten Salt Corrosion Resistant Alloy Design and Lifetime Evaluations (MS-CRADLE). MS-CRADLE's focus is on high-throughput (HT) calibration of thermodynamic descriptors relevant to above questions using DFT calculations. Specifically, surface/GB energies, work functions, adsorption and formation energies. Modeled properties will be coupled with HT experiments and subsequent corrosion testing to build a machine-learning model that helps to make synthesis decision. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |