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Higher coordinated Erbium in Er2Ti2O7 under high-pressure.

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Title: Higher coordinated Erbium in Er2Ti2O7 under high-pressure.
Authors: Modak, M.1 (AUTHOR), Kaiwart, Rahul1,2 (AUTHOR), Gupta, Santosh K.2,3 (AUTHOR), Dwivedi, Abhilash1 (AUTHOR), Pandey, K.K.1,2 (AUTHOR), Poswal, A.K.4 (AUTHOR), Poswal, H.K.1,2 (AUTHOR) himanshu@barc.gov.in
Source: Acta Materialia. Jun2025, Vol. 291, pN.PAG-N.PAG. 1p.
Subjects: Phase transitions, Antisite defects, Ab-initio calculations, X-ray absorption, Raman scattering
Abstract: In this article, we report on the structural stability of Er 2 Ti 2 O 7 cubic pyrochlore under pressure, investigated using x-ray diffraction, Raman spectroscopy, photoluminescence, x-ray absorption spectroscopy (XAS), and ab-initio calculations. Our studies reveal a phase transition from the ambient cubic phase to a high-pressure orthorhombic (cotunnite) phase, initiated at around 40 GPa. The transformation is gradual and does not complete even at the highest pressure studied (∼60.0 GPa). This is further corroborated by first-principles calculations, which indicate that the cotunnite phase becomes energetically more stable than the cubic phase above ∼53 GPa. Upon the complete release of pressure, the high-pressure cotunnite phase is retained, while the untransformed pyrochlore phase partially becomes amorphous. Additionally, XAS data from the recovered sample, taken after pressure cycling at the L 3 edge of Er³⁺ ions, show an increase in the cation coordination number during the structural transition. EXAFS analysis suggests that the high-pressure phase has an average Erbium coordination number between 9 and 10. The structural transformation mechanism is attributed to the accumulation of cation antisite defects, which cause subsequent disordering of the cations and anions within their respective sublattices. The amorphization of the pyrochlore phase upon pressure release is interpreted as the result of the inability to accommodate the point defects formed during compression at ambient conditions. [Display omitted] [ABSTRACT FROM AUTHOR]
Copyright of Acta Materialia is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 184603212
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Higher coordinated Erbium in Er2Ti2O7 under high-pressure.
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  Data: <searchLink fieldCode="JN" term="%22Acta+Materialia%22">Acta Materialia</searchLink>. Jun2025, Vol. 291, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Phase+transitions%22">Phase transitions</searchLink><br /><searchLink fieldCode="DE" term="%22Antisite+defects%22">Antisite defects</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+absorption%22">X-ray absorption</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+scattering%22">Raman scattering</searchLink>
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  Data: In this article, we report on the structural stability of Er 2 Ti 2 O 7 cubic pyrochlore under pressure, investigated using x-ray diffraction, Raman spectroscopy, photoluminescence, x-ray absorption spectroscopy (XAS), and ab-initio calculations. Our studies reveal a phase transition from the ambient cubic phase to a high-pressure orthorhombic (cotunnite) phase, initiated at around 40 GPa. The transformation is gradual and does not complete even at the highest pressure studied (∼60.0 GPa). This is further corroborated by first-principles calculations, which indicate that the cotunnite phase becomes energetically more stable than the cubic phase above ∼53 GPa. Upon the complete release of pressure, the high-pressure cotunnite phase is retained, while the untransformed pyrochlore phase partially becomes amorphous. Additionally, XAS data from the recovered sample, taken after pressure cycling at the L 3 edge of Er³⁺ ions, show an increase in the cation coordination number during the structural transition. EXAFS analysis suggests that the high-pressure phase has an average Erbium coordination number between 9 and 10. The structural transformation mechanism is attributed to the accumulation of cation antisite defects, which cause subsequent disordering of the cations and anions within their respective sublattices. The amorphization of the pyrochlore phase upon pressure release is interpreted as the result of the inability to accommodate the point defects formed during compression at ambient conditions. [Display omitted] [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Acta Materialia is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.actamat.2025.120958
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      – Code: eng
        Text: English
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        StartPage: N.PAG
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      – SubjectFull: Phase transitions
        Type: general
      – SubjectFull: Antisite defects
        Type: general
      – SubjectFull: Ab-initio calculations
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      – SubjectFull: X-ray absorption
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      – SubjectFull: Raman scattering
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      – TitleFull: Higher coordinated Erbium in Er2Ti2O7 under high-pressure.
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            NameFull: Modak, M.
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              M: 06
              Text: Jun2025
              Type: published
              Y: 2025
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