Conductivity measurement of genetically annealed zirconia from molecular dynamics simulations

Steven P. Miller, Amy S. Fleischer

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Characteristics of the annealed state of yttria and scandia stabilized zirconia have been investigated using molecular dynamics simulations. A genetic algorithm was used to find the minimal energy configuration of dopant ions to simulate the effects of annealing for compositions of 8 mol% Y2O 3 in ZrO2, and compositions with 9, 10 and 11 mol% Sc 2O3 with, respectively, 2, 1 and 0 mol% Y 2O3 in ZrO2. Conductivity and diffusion coefficients were calculated in each case, and it was discovered that the conductivity increased when the dopant ions were located distant to each other, and the number of first neighbor dopant-dopant pairs were reduced. Furthermore, the Haven ratio was calculated to be on the order of 0.9 for the 11 mol% doped specimens, but substantially lower for the 8 mol% yttria in zirconia specimens.

Original languageEnglish
Title of host publicationEnergy
Pages1223-1229
Number of pages7
EditionPARTS A AND B
DOIs
StatePublished - 2012
Externally publishedYes
EventASME 2012 International Mechanical Engineering Congress and Exposition, IMECE 2012 - Houston, TX, United States
Duration: 9 Nov 201215 Nov 2012

Publication series

NameASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)
NumberPARTS A AND B
Volume6

Conference

ConferenceASME 2012 International Mechanical Engineering Congress and Exposition, IMECE 2012
Country/TerritoryUnited States
CityHouston, TX
Period9/11/1215/11/12

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