Atomistic studies of Li+ migration in Y₂O₃ and the structure of related oxides

• Published in: Физика и техника высоких давлений
• Date: 2009
• Main Authors: Chroneos, A.I., Busker, G., Goulatis, I.L., Vovk, R.V., Zavgorodniy, A.A., Obolenskii, M.A., Petrenko, A.G., Pinto Simoes, V.M., Samoilov, A.V.
• Format: Article
• Language: English
• Published: Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України 2009
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/69237
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Atomistic studies of Li⁺ migration in Y₂O₃ and the structure of related oxides / A.I. Chroneos, G. Busker, I.L. Goulatis, R.V. Vovk, A.A. Zavgorodniy, M.A. Obolenskii, A.G. Petrenko, Pinto Simoes V.M., A.V. Samoilov // Физика и техника высоких давлений. — 2009. — Т. 19, № 4. — С. 18-25. — Бібліогр.: 34 назв. — англ.

Atomistic computer simulation techniques based on energy minimization have been employed to predict the equilibrium lattice parameters and volumes of a series of rare-earth sesquioxides and their polymorphs. The results have been found in agreement with experimental data and ab initio studies given...