Yang, Jin-Hoon Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T06:00:22Z 2024-01-20T06:00:22Z 2021-09-05 2015-11 1533-4880 https://pubs.kist.re.kr/handle/201004/124836 We theoretically analyzed proton conductivity at the Sigma 3 tilt grain boundary (GB) of barium cerate using density functional theory. Two types of positively charged defects, a proton and an oxygen vacancy, were segregated at the GB with segregation energies in the range of -0.36 similar to-0.52 and -0.17 similar to-0.30 eV, respectively. Segregated defects at the GB built up an electrostatic potential of 0.41 V at 600 K. The segregated proton at the GB required energy barriers in the range of 0.66 similar to 0.86 eV in order to migrate across the GB. Based on the electrostatic potential and energy barriers, proton conductivities in bulk, and at the GB of barium cerate, were calculated and compared with experimental values. English AMER SCIENTIFIC PUBLISHERS TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET SPACE-CHARGE BAZRO3 DIFFUSION CERAMICS OXIDES BACEO3 GD Theoretical Analysis for Proton Conductivity at Sigma 3 Tilt Grain Boundary of Barium Cerate Article 10.1166/jnn.2015.11491 1 JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.15, no.11, pp.8584 - 8588 JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY 15 11 8584 8588 scie scopus 000365554700040 2-s2.0-84944769264 Chemistry, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Chemistry Science & Technology - Other Topics Materials Science Physics Article TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET SPACE-CHARGE BAZRO3 DIFFUSION CERAMICS OXIDES BACEO3 GD Barium Cerate Grain Boundary Proton Conductivity Density Functional Theory