Predicting the Effect of Defect Distributions in the Bulk and on Surfaces of Ceramic Materials
Abstract
This report results from a contract tasking Imperial College, London as follows: The contractor will investigate and ultimately develop ways to select optimum compositions for materials using atomic scale computer simulation. The particular material systems to be studied are: pyrochiores and fluorites (important in fuel cell and oxygen generator applications and as thermal barrier coatings on turbine blades in jet engines), and the perovskites, important electronic ceramics that also act as catalysts. The work proposed here falls into two categories: those associated with the behavior of defects within the bulk or interior, and those associated with surface structures. The contractor shall: Investigate solution of aliovalent dopant ions in pyrochlore oxides. Predict the extent of disorder in pyrochlore oxides. -Identify compositions that exhibit complex defect behavior in perovskite oxides. Predict surface hydroxylation of yttria stabilized ZrO2. Investigate how surface tension is changed by hydroxylation of ZrO2 surfaces.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 31, 2003
- Accession Number
- ADA419756
Entities
People
- Mark R. Levy
- Robin W. Grimes
Organizations
- Imperial College London