Jeong, Yong-Chan Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T11:04:33Z 2024-01-20T11:04:33Z 2021-09-04 2013-11 0021-4922 https://pubs.kist.re.kr/handle/201004/127509 The effects of substituting a potassium ion for a barium ion in barium phosphate on lattice parameters and proton migration were investigated using density functional theory. A proton inserted into the material preferred to be attached to an oxygen ion near the potassium ion to compensate for the positive charge of the potassium ion that is less than that of the barium ion. Lattice parameters were investigated as a function of the potassium ion concentration. The lattice parameter a increased linearly with the potassium ion concentration, while the lattice parameter c remained almost constant. These trends were in good agreement with the experimental results. When the proton migrated from the ab-plane containing the potassium ion to the plane free of the potassium ion, a high energy barrier of 0.58 eV was required for proton migration. This value was also in good agreement with the experimentally measured energy barriers (0.53-0.58 eV). (C) 2013 The Japan Society of Applied Physics English IOP PUBLISHING LTD INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS CONDUCTIVITY CONDUCTORS ZIRCONATE CRYSTAL SC Effects of Potassium Ion Substitution on Lattice Parameters and Proton Migration in Barium Phosphate Article 10.7567/JJAP.52.117101 1 JAPANESE JOURNAL OF APPLIED PHYSICS, v.52, no.11 JAPANESE JOURNAL OF APPLIED PHYSICS 52 11 scie scopus 000328491800063 2-s2.0-84889040033 Physics, Applied Physics Article INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS CONDUCTIVITY CONDUCTORS ZIRCONATE CRYSTAL SC protonic ceramics PCFC SOFC barium phosphate