Unified interatomic potential and energy barrier distributions for amorphous oxides

JP Trinastic and R Hamdan and Y Wu and L Zhang and HP Cheng, JOURNAL OF CHEMICAL PHYSICS, 139, 154506 (2013).

DOI: 10.1063/1.4825197

Amorphous tantala, titania, and hafnia are important oxides for biomedical implants, optics, and gate insulators. Understanding the effects of oxide doping is crucial to optimize performance in these applications. However, no molecular dynamics potentials have been created to date that combine these and other oxides that would allow computational analyses of doping-dependent structural and mechanical properties. We report a novel set of computationally efficient, two-body potentials modeling van der Waals and covalent interactions that reproduce the structural and elastic properties of both pure and doped amorphous oxides. In addition, we demonstrate that the potential accurately produces energy barrier distributions for pure and doped samples. The distributions can be directly compared to experiment and used to calculate physical quantities such as internal friction to understand how doping affects material properties. Future analyses using these potentials will be of great value to determine optimal doping concentrations and material combinations for myriad material science applications. (C) 2013 AIP Publishing LLC.

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