Colossal Pressure-Induced Softening in Scandium Fluoride

The counterintuitive phenomenon of pressure-induced softening in materials is likely to be caused by the same dynamical behavior that produces negative thermal expansion. Through a combination of molecular dynamics simulation on an idealized model and neutron diffraction at variable temperature and...

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Bibliographic Details
Published in:Physical review letters 2020-06, Vol.124 (25), p.1-255502, Article 255502
Main Authors: Wei, Zhongsheng, Tan, Lei, Cai, Guanqun, Phillips, Anthony E., da Silva, Ivan, Kibble, Mark G., Dove, Martin T.
Format: Article
Language:English
Subjects:
Bulk modulus
Computer simulation
Fluorides
Molecular dynamics
Neutron diffraction
Neutrons
Scandium
Softening
Thermal expansion
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Summary:The counterintuitive phenomenon of pressure-induced softening in materials is likely to be caused by the same dynamical behavior that produces negative thermal expansion. Through a combination of molecular dynamics simulation on an idealized model and neutron diffraction at variable temperature and pressure, we show the existence of extraordinary and unprecedented pressure-induced softening in the negative thermal expansion material scandium fluoride ScF3. The pressure derivative of the bulk modulus B , B ′ = (∂ B / ∂ P) P = 0 , reaches values as low as − 220 ± 30 at 50 K, and is constant at − 50 between 150 and 250 K.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.124.255502