| About this Abstract |
| Meeting |
Materials Science & Technology 2020
|
| Symposium
|
Functional Defects in Electroceramic Materials
|
| Presentation Title |
Structure and Energetics of Point Defects in Titanium Dioxide |
| Author(s) |
Shuyan Zhang, Alan J. H. McGaughey, Reeja Jayan |
| On-Site Speaker (Planned) |
Shuyan Zhang |
| Abstract Scope |
We apply molecular dynamics (MD) simulations to study the role of point defects, which can be induced during microwave radiation (MWR) assisted processing, on the structure of the rutile and anatase phases of titanium dioxide (TiO2). To probe defected TiO2 phases, a variable-charge force field is selected based on its transferability and its ability to predict material properties and defect formation energies. The lattice constant, elastic constants, and dielectric constants are predicted with good accuracy compared to experimental measurements. The mean square displacements of the ions are calculated for structures initialized with different concentrations of multiple types of point defect. The ionic translational mobility as the structures move toward equilibrium is enhanced as the defect concentration increases. Pair distribution function (PDF) analysis is applied to characterize the equilibrium structures and to allow for comparison to experimental measurements. Our findings provide insight into the formation and structure of defected TiO2 phases. |