Computer Simulation of Zr0.8Sc0.2O1.9/Ce0.9Gd0.1O1.95 Heterostructure

Autor:	A. K. Ivanov-Schitz, Igor V. Murin, G. N. Mazo, I. Yu. Gotlib, M. Z. Galin
Rok vydání:	2019
Předmět:	010302 applied physics Materials science Doping Heterojunction General Chemistry Crystal structure Activation energy 010403 inorganic & nuclear chemistry Condensed Matter Physics 01 natural sciences Molecular physics 0104 chemical sciences Condensed Matter::Materials Science Molecular dynamics Boundary layer 0103 physical sciences General Materials Science Cubic zirconia Diffusion (business)
Zdroj:	Crystallography Reports. 64:407-412
ISSN:	1562-689X 1063-7745
DOI:	10.1134/s1063774519030118
Popis:	A two-layer Zr0.8Sc0.2O1.9/Ce0.9Gd0.1O1.95 heterostructure has been modeled by the molecular dynamics method in a box containing about 27 thousand atoms. It is shown that this system retains on the whole the crystallographic characteristics of layers doped with zirconia and ceria, having a fluorite structure. Crystal structure distortions are observed in a narrow boundary layer with a thickness of few angstrom. An analysis of pair correlation functions indicates that the oxygen sublattice in the heterostructure is disordered. The calculated values of the layer-by-layer diffusion coefficient of oxygen and the diffusion activation energy are compared with the data of both direct physical and computer experiments.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b4dc3c28282afa792e638f56d1759889 https://doi.org/10.1134/s1063774519030118 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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