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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) .
Proceedings Inclusion? Undecided

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Introductory Comments: Ceramics and Glasses Simulations and Machine Learning
JAX, M.D.: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python
The Energy Landscape Governs Brittle-to-Ductile Transitions in Glasses
The Role of Pore Pattern on The Ductility Enhancement of Crystalline Silicon Nitride Nanoporous Membranes
Theoretical Calculation of Formation Energies and Site Preference of Substitutional Divalent Cations in Carbonated Apatite
Verification of Mn Local Structure in Manganese Lithium Borate-based Glass by Computer Simulations and X-ray Absorption Spectroscopy

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