Segregation energies of oxygen vacancies and protons near three symmetric tilt grain boundaries (GBs) in BaZrO3 are determined using density functional theory. Two of the GBs have the [$ \overline 1 $10] direction as tilt axis with a (111) or (112) plane as GB plane, while the third has the [001] direction as tilt axis and a (210) plane as GB plane. Both defects are found to segregate to all three GBs, with vacancy segregation energies of 0.5 and 1.5eV and proton segregation energies of about 0.8eV. The effects of the calculated segregation energies on defect concentrations and electrostatic potential in the GB region are investigated using a thermodynamic space charge model. An increased concentration of defects is seen in all GBs, giving electrostatic potential barriers around 0.6V at 400600K. Protons are found to give important contributions to the space charge in all three GBs.
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NIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, JapanNIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
Fabbri, Emiliana
Bi, Lei
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NIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, JapanNIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
Bi, Lei
Pergolesi, Daniele
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NIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, JapanNIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
Pergolesi, Daniele
Traversa, Enrico
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NIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, JapanNIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
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Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
Tohoku Univ, Grad Sch Engn, Sendai, Miyagi 980, JapanUniv Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
Iguchi, Fumitada
Chen, Chien-Ting
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Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USAUniv Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
Chen, Chien-Ting
Yugami, Hiroo
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Tohoku Univ, Grad Sch Engn, Sendai, Miyagi 980, JapanUniv Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
Yugami, Hiroo
Kim, Sangtae
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Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USAUniv Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
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NIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, JapanNIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
Fabbri, Emiliana
Bi, Lei
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NIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, JapanNIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
Bi, Lei
Pergolesi, Daniele
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NIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, JapanNIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
Pergolesi, Daniele
Traversa, Enrico
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NIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, JapanNIMS, Int Res Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
机构:
Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
Tohoku Univ, Grad Sch Engn, Sendai, Miyagi 980, JapanUniv Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
Iguchi, Fumitada
Chen, Chien-Ting
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Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USAUniv Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
Chen, Chien-Ting
Yugami, Hiroo
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Tohoku Univ, Grad Sch Engn, Sendai, Miyagi 980, JapanUniv Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
Yugami, Hiroo
Kim, Sangtae
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Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USAUniv Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA