Linking far-from-equilibrium defect structures in ceramics to electromagnetic driving forces

Nakamura, Nathan; Su, Laisuo; Wang, Han; Bernstein, Noam; Jha, Shikhar Krishn; Culbertson, Elizabeth; Wang, Haiyan; Billinge, Simon J. L.; Hellberg, C. Stephen; Reeja‐Jayan, B.

doi:10.1039/d1ta00486g

Cited by 4 publications

(2 citation statements)

References 48 publications

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“…8(a refinement may be a result of the finite experimental temperature and the presence of MWR. Our conclusion that O defects are present in MWR-grown ZrO 2 is consistent with a recent study by Nakamura et al on defect-mediated phase transitions in ZrO 2 under MWR [25], where the authors used the same experimental PDF as this work. In addition to their experimental work, they generated 96 atom perfect structures and then created one or two O vacancies or interstitials.…”

Section: B Tetragonal Zro2supporting

confidence: 93%

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Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO$_2$ and ZrO$_2$

Zhang¹,

Gong²,

Xiao³

et al. 2022

Preprint

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A workflow is presented for performing pair distribution function (PDF) analysis of defected materials using structures generated from atomistic simulations. A large collection of structures, which differ in the types and concentrations of defects present, are obtained through energy minimization with an empirical interatomic potential. Each of the structures is refined against an experimental PDF. The structures with the lowest goodness of fit Rw values are taken as being representative of the experimental structure. The workflow is applied to anatase titanium dioxide (a-TiO2) and tetragonal zirconium dioxide (t-ZrO2) synthesized in the presence of microwave radiation, a low temperature process that generates disorder. The results suggest that titanium vacancies and interstitials are the dominant defects in a-TiO2, while oxygen vacancies dominate in t-ZrO2. Analysis of the atomic displacement parameters extracted from the PDF refinement and mean squared displacements calculated from molecular dynamics simulations indicate that while these two quantities are closely related, it is challenging to make quantitative comparisons between them. The workflow can be applied to other materials systems, including nanoparticles.

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Section: B Tetragonal Zro2supporting

confidence: 93%

“…The crystallographic resolution of the PDF measurements [(v)] used [6,25] is 16 Å−1 , which is sufficient in most applications [4]. The resolution is unlikely to be a major factor here because an insufficient resolution would lead to an overestimated ADP, while in Table VI, the cation ADPs are lower than their MSDs.…”

Section: Minimizationmentioning

confidence: 99%

Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO$_2$ and ZrO$_2$

Zhang¹,

Gong²,

Xiao³

et al. 2022

Preprint

View full text Add to dashboard Cite

show abstract

Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO2 and ZrO2

Zhang

Gong

Xiao

et al. 2023

Computational Materials Science

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Oxide ceramics of A2M3O12 family with negative and close-to-zero thermal expansion coefficients: Machine learning-based modeling of functional characteristics

Kireeva,

Tsivadze

2024

Journal of Alloys and Compounds

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Linking far-from-equilibrium defect structures in ceramics to electromagnetic driving forces

Abstract: Electromagnetic (EM) field exposure during materials synthesis offers the opportunity to engineer novel atomic structures and modify reaction kinetics beyond the capabilities of conventional routes. We demonstrate the first experimental...

Cited by 4 publications

References 48 publications

Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO$_2$ and ZrO$_2$

Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO$_2$ and ZrO$_2$

Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO2 and ZrO2

Oxide ceramics of A2M3O12 family with negative and close-to-zero thermal expansion coefficients: Machine learning-based modeling of functional characteristics

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