| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances in Magnetism and Magnetic Materials
|
| Presentation Title |
Linking quantum mechanical features to structural phase-transformation in inorganic solids |
| Author(s) |
Prashant Singh, Anis Biswas, Yaroslav Mudryk |
| On-Site Speaker (Planned) |
Prashant Singh |
| Abstract Scope |
Phase transitions (PT) occurring in solid state materials are at the heart of many emerging functionalities including giant magnetocaloric, magneto-resistive, magneto-strictive effects. We present a new descriptor, i.e., local lattice distortion, to predict structural phase transformation in inorganic compounds. The descriptor utilizes change in local atomic strain obtained from theoretical structural optimization of experimentally known crystalline phases within state-of-the-art density-functional theory method. The predictive power of the descriptor was tested on lanthanide based RE2In (RE=rare-earth) compounds known for a variety of phase transformations. We show that the inclusion of quantum-mechanical effects through local-charge, bonding, symmetry, and electronic-structure enhances the robustness of the descriptor in predicting structural phase transformation. Finally, we will demonstrate the generality of proposed descriptor by predicting phase transformation behavior in different class of compounds indicating the usefulness our approach in mapping desired phase in novel functional materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Phase Transformations, Magnetic Materials, Modeling and Simulation |