New interaction potentials for multicomponent oxide glasses

Sundararaman, Siddharth
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Huang, Liping
Shi, Yunfeng
Tomozawa, Minoru
Liu, Li (Emily)
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Materials engineering
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I developed a new fitting scheme interfaced with the open-source Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) MD software package to optimize interaction potentials for oxide glasses. My approach was to fit to results from both accurate first principles calculations and experiments under various thermodynamics conditions, and explicitly incorporate the radial distribution function (RDF) of the liquid at high temperature and the vibration density of states (VDOS), density, coordination and elastic modulus of glass at room temperature into the cost function. Using this approach, I parameterized efficient pair-wise potentials for various systems containing multiple network formers (e.g., Si, B and Al) and modifiers (e.g., Li, Na, K, Ca). These new interaction potentials can predict very well the melt structure as compared to ab-initio data and various structural and elastic properties of glasses as compared to experimental data. These potentials are transferable and can be mixed to reproduce the structure and properties of various multi-component boroaluminosilicate glasses over a large range of compositions and thermodynamic conditions.
December 2018
School of Engineering
Dept. of Materials Science and Engineering
Rensselaer Polytechnic Institute, Troy, NY
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