Browsing PhD Dissertations - DO NOT EDIT by Subject "Molecular Dynamics"
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STRUCTURE AND PROPERTY CALCULATIONS OF AMORPHOUS CERAMICS AND GLASSES USING DENSITY FUNCTIONAL THEORY CALCULATIONS AND EMPIRICAL POTENTIAL MOLECULAR DYNAMIC SIMULATIONS
The work in this thesis involves modeling amorphous ceramics and glasses using the tools of DFT and classical MD. Systems investigated include: metal-silicate glasses (in particular HfO2- SiO2), composite coatings (comprising ...