About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
Glasses and Optical Materials: Challenges, Advances, and Applications
|
| Presentation Title |
Modeling sodium aluminophosphate glasses with two- and three-body potentials from molecular dynamics simulations |
| Author(s) |
Navid Marchin, Shingo Urata , Jincheng Du |
| On-Site Speaker (Planned) |
Navid Marchin |
| Abstract Scope |
Modeling phosphate glasses is challenging due to their complex intermediate-range structure. This work presents the development of a classical potential for simulating sodium aluminophosphate glasses, incorporating a three-body term in molecular dynamics to enhance structural accuracy. The three-body parameters were initially fitted to DFT-relaxed crystalline phosphates and refined using binary and ternary phosphate glass models. The potential was applied to model six ternary sodium aluminophosphate glasses. Simulated structures were compared with available experimental data, including Raman spectroscopy and 27Al MAS NMR, to assess the model’s accuracy. The inclusion of three-body interactions notably improved the predicted aluminum coordination environment, bringing simulations into closer agreement with experimental NMR observations. Improvements were also observed in intertetrahedral bond angle distributions, with moderate enhancements in bond lengths and Qn species distributions. Overall, the results demonstrate the value of three-body terms in capturing key structural features of phosphate glasses. |