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

Feiyu Qin¹, Jun Chen¹, Umut Aydemir^2,3

¹Department of Physical Chemistry, University of Science and Technology Beijing , Beijing 100083, China.

Inorganic Chemistry

|September 8, 2017

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.

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