Some Observations on the Role of Dopants in Phase Transitions in Zirconia from Atomistic Simulations
- 1 November 1990
- journal article
- Published by Wiley in Journal of the American Ceramic Society
- Vol. 73 (11) , 3220-3224
Abstract
Attempts to calculate the free energy of the polymorphs of zirconia are reported. The results suggest a theoretical basis for the phase transitions in terms of the removal of lattice instabilities (evidenced by imaginary phonon frequencies). Dopant stabilization of the higher symmetry structures is seen to arise because of changes to the phonon frequencies due to the different mass and effective charge of the dopant.Keywords
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