SIMULATION OF IONIC-CRYSTALS - CALCULATION OF MADELUNG POTENTIALS FORSTABILIZED ZIRCONIA

Authors
ANDRES J BELTRAN A MOLINER V LONGO E
Citation
J. Andres et al., SIMULATION OF IONIC-CRYSTALS - CALCULATION OF MADELUNG POTENTIALS FORSTABILIZED ZIRCONIA, Journal of Materials Science, 30(19), 1995, pp. 4852-4856
Citations number
19
Categorie Soggetti
Material Science
Journal title
Journal of Materials Science → ACNP
ISSN journal
00222461
Volume
30
Issue
19
Year of publication
1995
Pages
4852 - 4856
Database
ISI
SICI code
0022-2461(1995)30:19<4852:SOI-CO>2.0.ZU;2-Y
Abstract
By assuming complete ionicity, a theoretical study of structure and en ergetics in zirconias stabilized by the addition of Y2O3 or MgO, has b een reported. The simulation was carried out using the Ewald summation technique. The results indicate that the cubic structures of these io nic crystals are metastable and they transform without an energy barri er to a pseudomonoclinic or tetragonal structure.