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The site-selective occupation of point defects, Y3+ ions (YA Zr) and O21 vacancies (V € O), and their associations at a symmetric tilt grain boundary (GB) are studied to understand their competitive contribution to energetically favorable atomic arrangements by using atomistic simulations. It is found that at the GB there are the favorable sites for segregation of an isolated YA Zr and V € O. This indicates that the driving force for the site-selective segregation is present. Moreover, our results of YA Zr-V € O association at the GB show that the lattice energies are very dispersed despite that a second-nearest neighbor (SNN) vacancy to YA Zr is favored for bulk Y2O3-doped ZrO2. The result suggests that the siteselective segregation has significant effects on the favorable point defect arrangement at the GB core, competing with the point defect associations. For more realistic cases, Monte Carlo simulations are performed to reveal favorable atomic arrangements for a high dopant concentration, where point defects are crowded at the GB. The results show that the region of GB segregation can be classified with respect to O21 coordination to cation species; at the GB core the favorable configuration is not necessarily a SNN O21 vacancy relative to Y3+. On the other hand, eight-fold O21 coordination is sustained for Y3+ ions more than 33¡ distant from the GB plane. The difference in O21 coordination may play an important role in O21 ionic conductivity at GBs via the energetics for O21 migration. [doi:10.2320/matertrans.MA201567]

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Atomistic Analyses of Competition between Site-Selective Segregation and Association of Point Defects at Grain Boundary in Y&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;-Doped ZrO&lt;sub&gt;2&lt;/sub&gt;