Some Observations on the Role of Dopants in Phase Transitions in Zirconia from Atomistic Simulations |
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| Authors: | Alastair N. Cormack Stephen C. Parker |
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| Affiliation: | New York State College of Ceramics, Alfred University, Alfred, New York 14802;School of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, United Kingdom |
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| 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. |
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| Keywords: | free energy atoms zirconia phase transitions dopants |
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