Jeong, Yong-Chan Kim, Dae-Hee Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T16:00:21Z 2024-01-20T16:00:21Z 2022-01-25 2011-12 1738-8228 https://pubs.kist.re.kr/handle/201004/129732 Migration and interaction of multi-protons in a zinc-doped barium zirconate (Zn-doped BaZrO3) super cell were investigated using a density functional theory. O ions in the super cell form interconnected octahedrons with Zr or Zn ions positioned in their centers and Ba ions positioned among the eight octahedrons. When one proton was added to the super cell, the energy barrier of 0.80 eV for proton transfer from the first to second nearest O ion sites from the Zn ion reached its highest value. When two protons were added to the super cell, the two protons preferred the first nearest O ions from the Zn ion. The two protons were accommodated by pushing the neighboring Zn ion further away from the center of the octahedron. Energy barriers for proton transfer from the Zn-octahedron to the neighboring Zr-octahedron were spread in the range of 0.36 similar to 1.02 eV. Korean KOREAN INST METALS MATERIALS Migration and Interaction of Multi-protons in Zinc-doped Barium Zirconate Article 10.3365/KJMM.2011.49.12.977 1 KOREAN JOURNAL OF METALS AND MATERIALS, v.49, no.12, pp.977 - 982 KOREAN JOURNAL OF METALS AND MATERIALS 49 12 977 982 N scie scopus kci ART001628026 000299239200009 2-s2.0-84863049536 Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering Materials Science Metallurgy & Metallurgical Engineering Article TOTAL-ENERGY CALCULATIONS CONDUCTIVITY fuel cells sintering conductivity computer simulation barium zirconate