Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia

[Image: see text] In this work, a set of density-functional tight-binding (DFTB) parameters for the Zr–Zr, Zr–O, Y–Y, Y–O, and Zr–Y interactions was developed for bulk and surface simulations of ZrO(2) (zirconia), Y(2)O(3) (yttria), and yttria-stabilized zirconia (YSZ) materials. The parameterizatio...

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Detalles Bibliográficos
Autores principales: Hutama, Aulia Sukma, Marlina, Lala Adetia, Chou, Chien-Pin, Irle, Stephan, Hofer, Thomas S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8359130/
https://www.ncbi.nlm.nih.gov/pubmed/34395999
http://dx.doi.org/10.1021/acsomega.1c02411

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