Published November 1990
| Version v1
Journal article
Some observations on the role of dopants in phase transitions in zirconia from atomistic simulations
Creators
- 1. New York State College of Ceramics, Alfred Univ., Alfred, NY (United States)
- 2. School of Chemistry, Univ. of Bath, Claverton Down, Bath BA2 7AY (United Kingdom)
Description
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
Additional details
Publishing Information
- Journal Title
- Journal of the American Ceramic Society
- Journal Volume
- 73
- Journal Issue
- 11
- Series
- J. Am. Ceram. Soc.
- Journal Page Range
- 3220-3224
- ISSN
- 0002-7820
- CODEN
- JACTA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 23007157
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- CRYSTAL STRUCTURE; DOPED MATERIALS; SIMULATION; ZIRCONIUM OXIDES
- Descriptors DEC
- CHALCOGENIDES; MATERIALS; OXIDES; OXYGEN COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; ZIRCONIUM COMPOUNDS