About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Bio-Nano Interfaces and Engineering Applications
|
| Presentation Title |
Dopant distribution and structural response in europium-doped hydroxyapatite: The role of charge compensation from a first-principles perspective |
| Author(s) |
José Arturo García Cortés, Fabian Martinez Pallares, Manuel Herrera, Olivia A. Graeve |
| On-Site Speaker (Planned) |
José Arturo García Cortés |
| Abstract Scope |
Hydroxyapatite (HAp) is a ceramic biomaterial widely used in bone tissue engineering. When doped with europium (Eu<sup>3+</sup>), HAp exhibits luminescent properties, making it a potential bioimaging tool. This work analyzes the mechanism, distribution and structural impact of Eu<sup>3+</sup> substitutions at different concentrations in HAp using density-functional theory within the plane-wave and pseudopotentials framework. Results show that Eu<sup>3+</sup> substituting for Ca<sup>2+</sup> is preferentially charge-compensated by the deprotonation of OH<sup>–</sup> groups to form O<sup>2–</sup>, resulting in a homogeneous spatial distribution of Eu<sup>3+</sup> ions. Conversely, when charge neutrality is maintained through calcium vacancies, the Eu<sup>3+</sup> ions distribute inhomogeneously. Structure optimizations reveal that lattice parameters of HAp:Eu<sup>3+</sup> also respond differently depending on the charge compensation mechanism. These findings elucidate the importance of charge-compensating defects in determining the crystal structure, local environments and dopant distribution in HAp:Eu<sup>3+</sup>. Understanding this interplay is crucial for optimizing the material’s functional properties for applications such as imaging or biosensing. |
| Proceedings Inclusion? |
Planned: |