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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Structural and dynamic properties of calcium aluminosilicate melts: a molecular dynamics study
M Bouhadja1, N Jakse, A Pasturel
1Laboratoire Sciences et Ingénierie, Matériaux et Procédés (SIMAP), UMR CNRS 5266, Grenoble-INP, BP 75, 38402 Saint Martin d'Hères Cedex, France.
The Journal of Chemical Physics
|June 21, 2013
Summary
This study investigates calcium aluminosilicate melts using molecular dynamics. Results show decreased melt fragility due to fewer fivefold coordinated aluminum atoms and non-bridging oxygen.
Area of Science:
- Materials Science
- Physical Chemistry
- Computational Chemistry
Background:
- Calcium aluminosilicate melts are crucial in glass and ceramic industries.
- Understanding their structural and dynamic properties is key to material design.
- Low silica content melts (R=1) present unique characteristics.
Purpose of the Study:
- To investigate the structural and dynamic properties of CaO-Al2O3-SiO2 melts at low silica content (R=1).
- To develop and validate an accurate empirical potential for molecular dynamics simulations.
- To analyze melt fragility and its structural origins.
Main Methods:
- Classical molecular dynamics simulations.
- Development of an empirical potential based on ab initio calculations.
- Analysis using mode-coupling theory, focusing on self-intermediate scattering function and alpha-relaxation times.
Main Results:
- A new empirical potential accurately describes structural and dynamic properties.
- Melt fragility decreases with decreasing silica content.
- Structural origin of reduced fragility identified as fewer fivefold coordinated Al atoms and non-bridging oxygen.
Conclusions:
- The developed empirical potential is reliable for simulating calcium aluminosilicate melts.
- Fragility in these melts is strongly linked to specific atomic coordination and bonding.
- Findings provide insights for tailoring material properties in glass and ceramic applications.
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