TY - GEN
T1 - Conductivity measurement of genetically annealed zirconia from molecular dynamics simulations
AU - Miller, Steven P.
AU - Fleischer, Amy S.
PY - 2012
Y1 - 2012
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84887303710&partnerID=8YFLogxK
U2 - 10.1115/IMECE2012-87962
DO - 10.1115/IMECE2012-87962
M3 - Conference contribution
AN - SCOPUS:84887303710
SN - 9780791845226
T3 - ASME International Mechanical Engineering Congress and Exposition, Proceedings (IMECE)
SP - 1223
EP - 1229
BT - Energy
T2 - ASME 2012 International Mechanical Engineering Congress and Exposition, IMECE 2012
Y2 - 9 November 2012 through 15 November 2012
ER -