About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
Glasses and Optical Materials: Challenges, Advances, and Applications
|
| Presentation Title |
Unveiling Structure-Property Relationships in ZrO₂-Containing Bioactive Glasses via Molecular Dynamics Simulations |
| Author(s) |
Wenqing Xie, Jincheng Du, Ying Shi, Qiang Fu, Randall Youngman |
| On-Site Speaker (Planned) |
Wenqing Xie |
| Abstract Scope |
Zirconia exhibits excellent biocompatibility and mechanical properties in biomedical applications, thereby being incorporated into the newly designed bioactive glasses in this work for coating materials on load-bearing metals. Molecular dynamics simulations were employed to build the structure-property relationship in phosphosilicate glasses, revealing the compositional effects of ZrO2 in enhancing network connectivity. The six-fold coordinated [ZrO6] unit depolymerizes silicon connections, assuming Si as the sole glass former, as revealed by 29Si NMR experimental results, showing a decrease in Si Q4 and Q3 species with increasing ZrO2. This structural modification is further supported by G(r) peak shifts of P-O and Si-O pairs toward longer distances, observed in experimental neutron diffractions. Phosphorus predominantly exists as Q0 (~90%) and Q1 (~10%) species, showing little sensitivity to variations in zirconia composition, as demonstrated by 31P NMR. The glass structures demonstrate great correlations to the key physical properties, including density, Young’s modulus, and initial dissolution rate. |