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Some Observations on the Role of Dopants in Phase Transitions in Zirconia from Atomistic Simulations
Author(s) -
Cormack Alastair N.,
Parker Stephen C.
Publication year - 1990
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1990.tb06441.x
Subject(s) - dopant , phonon , cubic zirconia , condensed matter physics , materials science , lattice (music) , chemical physics , phase transition , phase (matter) , doping , chemistry , physics , ceramic , acoustics , composite material , organic chemistry
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.