Journal
ACTA MATERIALIA
Volume 61, Issue 10, Pages 3872-3887Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2013.03.027
Keywords
Segregation; Grain boundary; Monte Carlo; Molecular dynamics; Nanocrystalline
Funding
- DOE/SciDAC Project on Quantum Simulation of Materials and Nanostructures
- NSF/DMR [0907642]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0907642] Funding Source: National Science Foundation
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Hybrid Monte Carlo molecular dynamics simulations are carried out to study defect distributions near Sigma 5(3 1 0)/[0 0 1] pure tilt grain boundaries (GBs) in nanocrystalline yttria-stabilized zirconia and gadolinia-doped ceria. The simulations predict equilibrium distributions of dopant cations and oxygen vacancies in the vicinity of the GBs where both materials display considerable amounts of dopant segregation. The predictions are in qualitative agreement with various experimental observations. Further analyses show that the degree of dopant segregation increases with the doping level and applied pressure in both materials. The equilibrium segregation profiles are also strongly influenced by the microscopic structure of the GBs. The high concentration of oxygen vacancies at the GB interface due to lower vacancy formation energies triggers the dopant segregation, and the final segregation profiles are largely determined by the dopant vacancy interaction. (c) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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