| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Ceramics and Glasses Modeling by Simulations and Machine Learning
|
| Presentation Title |
Predicting and Accessing Metastable Phases |
| Author(s) |
Vancho Kocevski, James A. Valdez, Benjamin K. Derby, Ghanshyam Pilania, Blas P. Uberuaga |
| On-Site Speaker (Planned) |
Vancho Kocevski |
| Abstract Scope |
Metastable phases can have distinct properties compared to the ground state, increasing the usability of the materials in technological applications. The applicability of lanthanide sesquioxides (Ln2O3) in solid-oxide fuel cells and as irradiation resistant materials have been attributed to the relative ease with which they transform to different polymorphs. An efficient method to estimate the amount of stored energy that different metastable phases require by irradiation for their practical realization can aid in understanding and rationalizing their irradiation response. Here, we calculate metastable phase diagrams, from which we extract the metastability threshold – the excess energy stored in the metastable phase relative to the ground state. We demonstrate how metastable phase diagrams provide new insight into the synthesis and irradiation behavior of Ln2O3. We successfully predict the sequence of metastable phase formation of Lu2O3 irradiated at cryogenic temperature, forming three metastable phases with increasing irradiation fluence, displaying unique irradiation behavior. |