Impurity and vacancy segregation at symmetric tilt grain boundaries in Y2O3-doped ZrO2

Yoshiya, Masato; Oyama, Takashi

doi:10.1007/s10853-011-5352-8

Cited by 42 publications

(42 citation statements)

References 53 publications

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“…Table 1 lists the parameters for the cubic fluorite structure. 40) Although the monoclinic and the tetragonal crystal structure cannot be reproduced, previous studies 33,34,37,38) confirmed that the cation arrangement at the symmetric tilt GB agrees with experimental observations.…”

Section: Computational Methodologysupporting

confidence: 73%

“…Detail descriptions are given elsewhere. 34,38) In the calculations, no constraint is imposed with respect to the positions of point defects and thus they are allowed to move for minimizing the total lattice energy. The third is that for a high dopant concentration 42 Y 3+ ions and 21 O 2¹ vacancies are introduced, and their favorable arrangements are obtained by MC simulations.…”

Section: Computational Methodologymentioning

confidence: 99%

“…1 are half-filled since the full-filled columns exhibit large energy penalty, which has been validated in our previous studies. 33,34,38) To reveal effects of the GB on energetically favorable configurations, particularly the relative position between YA Zr and V € O , we examine the following three cases: (1) an isolated…”

Section: ¹mentioning

confidence: 99%

“…The cation column positions agree with previous studies. 28,33,34) Since detail analyses have been carried out in our previous studies, 38) the main feature is mentioned briefly. The result indicates that the favorable atomic configuration is very different from random distribution with enrichment alone; Y 3+ ions occupy the A sites 2¹ vacancies also occupy the specific anion sites, rather than random distribution, particularly at the GB core.…”

Section: )mentioning

confidence: 99%

“…Oyama et al 33) and Yoshiya et al 34) showed that a dopant-vacancy pair at a GB is more energetically favorable than an isolated dopant or vacancy. Lee et al 37) showed that there are several sites occupied by Y 3+ ions at a GB and O…”

Section: Introductionmentioning

confidence: 99%

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Atomistic Analyses of Competition between Site-Selective Segregation and Association of Point Defects at Grain Boundary in Y2O3-Doped ZrO2

2015

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The site-selective occupation of point defects, Y 3+ ions (YA Zr ) and O 2¹ 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 Y 2 O 3 -doped ZrO 2 . 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 O 2¹ coordination to cation species; at the GB core the favorable configuration is not necessarily a

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