Generation of Realistic Amorphous Al(2)O(3) And ZrO(2) Samples By Hybrid Classical and First-Principle Molecular Dynamics Simulations

EA Chagarov and AC Kummel, SIGE, GE, AND RELATED COMPOUNDS 3: MATERIALS, PROCESSING, AND DEVICES, 16, 773-785 (2008).

DOI: 10.1149/1.2986837

Realistic amorphous samples of a-Al(2)O(3) and a-ZrO(2) were generated by a hybrid classical and density functional theory (DFT) "melt and quench" molecular dynamics approach. The generated samples demonstrated good correlation with reference experimental and Simulated properties.

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