Isotropic Zero Thermal Expansion and Local Vibrational Dynamics in (Sc,Fe)F3

Feiyu Qin; Jun Chen; Umut Aydemir; Andrea Sanson; Lu Wang; Zhao Pan; Jiale Xu; Chengjun Sun; Yang Ren; Jinxia Deng; Ranbo Yu; Lei Hu; G. Jeffrey Snyder; Xianran Xing

doi:10.1021/acs.inorgchem.7b01234

Isotropic Zero Thermal Expansion and Local Vibrational Dynamics in (Sc,Fe)F₃

Feiyu Qin
, Jun Chen^*
, Umut Aydemir
, Andrea Sanson
, Lu Wang
, Zhao Pan
, Jiale Xu
, Chengjun Sun
, Yang Ren
, Jinxia Deng
, Ranbo Yu
, Lei Hu
, G. Jeffrey Snyder
, Xianran Xing

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

21 Citations (Scopus)

Abstract

Scandium fluoride (ScF₃) exhibits a pronounced negative thermal expansion (NTE), which can be suppressed and ultimately transformed into an isotropic zero thermal expansion (ZTE) by partially substituting Sc with Fe in (Sc_0.8Fe_0.2)F₃ (Fe20). The latter displays a rather small coefficient of thermal expansion of -0.17 × 10^-6/K from 300 to 700 K. Synchrotron X-ray and neutron pair distribution functions confirm that the Sc/Fe-F bond has positive thermal expansion (PTE). Local vibrational dynamics based on extended X-ray absorption fine structure indicates a decreased anisotropy of relative vibration in the Sc/Fe-F bond. Combined analysis proposes a delicate balance between the counteracting effects of the chemical bond PTE and NTE from transverse vibration. The present study extends the scope of isotropic ZTE compounds and, more significantly, provides a complete local vibrational dynamics to shed light on the ZTE mechanism in chemically tailored NTE compounds.

Original language	English
Pages (from-to)	10840-10843
Journal	Inorganic Chemistry
Volume	56
Issue number	18
DOIs	https://doi.org/10.1021/acs.inorgchem.7b01234
Publication status	Published - 18 Sept 2017
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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@article{d4b56940777c4ef18ef83a513def309d,

title = "Isotropic Zero Thermal Expansion and Local Vibrational Dynamics in (Sc,Fe)F3",

abstract = "Scandium fluoride (ScF3) exhibits a pronounced negative thermal expansion (NTE), which can be suppressed and ultimately transformed into an isotropic zero thermal expansion (ZTE) by partially substituting Sc with Fe in (Sc0.8Fe0.2)F3 (Fe20). The latter displays a rather small coefficient of thermal expansion of -0.17 × 10-6/K from 300 to 700 K. Synchrotron X-ray and neutron pair distribution functions confirm that the Sc/Fe-F bond has positive thermal expansion (PTE). Local vibrational dynamics based on extended X-ray absorption fine structure indicates a decreased anisotropy of relative vibration in the Sc/Fe-F bond. Combined analysis proposes a delicate balance between the counteracting effects of the chemical bond PTE and NTE from transverse vibration. The present study extends the scope of isotropic ZTE compounds and, more significantly, provides a complete local vibrational dynamics to shed light on the ZTE mechanism in chemically tailored NTE compounds.",

author = "Feiyu Qin and Jun Chen and Umut Aydemir and Andrea Sanson and Lu Wang and Zhao Pan and Jiale Xu and Chengjun Sun and Yang Ren and Jinxia Deng and Ranbo Yu and Lei Hu and Snyder, \{G. Jeffrey\} and Xianran Xing",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

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T1 - Isotropic Zero Thermal Expansion and Local Vibrational Dynamics in (Sc,Fe)F3

AU - Qin, Feiyu

AU - Chen, Jun

AU - Aydemir, Umut

AU - Sanson, Andrea

AU - Wang, Lu

AU - Pan, Zhao

AU - Xu, Jiale

AU - Sun, Chengjun

AU - Ren, Yang

AU - Deng, Jinxia

AU - Yu, Ranbo

AU - Hu, Lei

AU - Snyder, G. Jeffrey

AU - Xing, Xianran

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2017/9/18

Y1 - 2017/9/18

N2 - Scandium fluoride (ScF3) exhibits a pronounced negative thermal expansion (NTE), which can be suppressed and ultimately transformed into an isotropic zero thermal expansion (ZTE) by partially substituting Sc with Fe in (Sc0.8Fe0.2)F3 (Fe20). The latter displays a rather small coefficient of thermal expansion of -0.17 × 10-6/K from 300 to 700 K. Synchrotron X-ray and neutron pair distribution functions confirm that the Sc/Fe-F bond has positive thermal expansion (PTE). Local vibrational dynamics based on extended X-ray absorption fine structure indicates a decreased anisotropy of relative vibration in the Sc/Fe-F bond. Combined analysis proposes a delicate balance between the counteracting effects of the chemical bond PTE and NTE from transverse vibration. The present study extends the scope of isotropic ZTE compounds and, more significantly, provides a complete local vibrational dynamics to shed light on the ZTE mechanism in chemically tailored NTE compounds.

AB - Scandium fluoride (ScF3) exhibits a pronounced negative thermal expansion (NTE), which can be suppressed and ultimately transformed into an isotropic zero thermal expansion (ZTE) by partially substituting Sc with Fe in (Sc0.8Fe0.2)F3 (Fe20). The latter displays a rather small coefficient of thermal expansion of -0.17 × 10-6/K from 300 to 700 K. Synchrotron X-ray and neutron pair distribution functions confirm that the Sc/Fe-F bond has positive thermal expansion (PTE). Local vibrational dynamics based on extended X-ray absorption fine structure indicates a decreased anisotropy of relative vibration in the Sc/Fe-F bond. Combined analysis proposes a delicate balance between the counteracting effects of the chemical bond PTE and NTE from transverse vibration. The present study extends the scope of isotropic ZTE compounds and, more significantly, provides a complete local vibrational dynamics to shed light on the ZTE mechanism in chemically tailored NTE compounds.

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U2 - 10.1021/acs.inorgchem.7b01234

DO - 10.1021/acs.inorgchem.7b01234

M3 - RGC 21 - Publication in refereed journal

C2 - 28880085

SN - 0020-1669

VL - 56

SP - 10840

EP - 10843

JO - Inorganic Chemistry

JF - Inorganic Chemistry

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