| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Transformations and Microstructural Evolution
|
| Presentation Title |
Using Zentropy to Predict Phase Transitions in PbTiO3 |
| Author(s) |
Nigel Lee En Hew, Shun-Li Shang, Zi-Kui Liu |
| On-Site Speaker (Planned) |
Nigel Lee En Hew |
| Abstract Scope |
Lead titanate (PbTiO3) is one of the essential ferroelectric materials with applications in, for example, thin film capacitors, electronic transducers, and actuators. PbTiO3 has many interesting properties, such as having a ferroelectric (FE) to paraelectric (PE) phase transition at 760 K and a negative thermal expansion (NTE). However, the underlying physics of these properties are still poorly understood and not sufficiently explained by the Landau theory and effective Hamiltonians. Here, we predictively model these properties by first calculating the Helmholtz energies of different configurations in PbTiO3 using density functional theory, then inserting these values into the recently proposed zentropy theory equations. This method allows us to predict emergent properties, including the FE-PE phase transition and NTE, without fitting parameters and provides insights on the microscopic level. Beyond PbTiO3, we expect the zentropy theory to be capable of predicting emergent properties in various materials, such as complex magnetic materials and superconductors. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Phase Transformations, Modeling and Simulation |