| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Algorithm Development in Materials Science and Engineering
|
| Presentation Title |
Accurate First-principles Predictions of Organic Molecular Crystal Polymorphism |
| Author(s) |
Gregory Beran |
| On-Site Speaker (Planned) |
Gregory Beran |
| Abstract Scope |
Molecular crystal packing can dramatically impact physical properties in pharmaceuticals and other organic materials. The ability to predict which crystal structures can occur, the thermodynamic conditions under which they occur, and their properties can be very helpful. However, such predictions are theoretically challenging due to the small 1-2 kJ/mol energy differences between crystal polymorphs. Major progress in the field has been made in recent years thanks to dispersion-corrected density functional theory (DFT) models, but the limitations of widely-used functionals are becoming increasingly apparent. We will discuss computationally affordable strategies for overcoming these limitations. Second, phonon contributions are also important when computing thermochemical properties, but doing so with DFT can be computationally demanding. An approximation for obtaining accurate phonon densities of states by combining DFT and density functional tight-binding (DFTB) models will also be presented. Together, these approaches allow more accurate prediction of the crystal structure energy landscapes. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Phase Transformations, Computational Materials Science & Engineering |