| About this Abstract |
| Meeting |
Materials Science & Technology 2020
|
| Symposium
|
Ceramics and Glasses Simulations and Machine Learning
|
| Presentation Title |
Verification of Mn Local Structure in Manganese Lithium Borate-based Glass by Computer Simulations and X-ray Absorption Spectroscopy |
| Author(s) |
Pattarapong Nijapai |
| On-Site Speaker (Planned) |
Pattarapong Nijapai |
| Abstract Scope |
The structure of 0.2MnO2 – 0.8(Li2O-2B2O3) manganese lithium borate-based glass was simulated using molecular dynamic (MD) and refined by Reverse Monte Carlo (RMC) method. DL_POLY MD package based on Buckingham potential parameter was employed to calculate the glass structure. Parameters obtained from Mn K-edge Extended X-ray Absorption Fine Structure (EXAFS) measurement of real glass sample were used in RMC calculation with RMC++ package for the glass structure refinement. To verify the Mn local structure, X-ray Absorption Near Edge Structure (XANES) measurement result of Mn K-edge was compared with the calculated spectra using the computer-simulated structures. A good agreement between calculated and measured data was obtained leading to a full address of Mn local structure in this glass that resides in mixed terahedral/octrahedral configuration with a mean Mn-O coordination network of 3.49(2) and an interatomic distance of 2.08(2) Å. |