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Updated: Dec 6, 2025
Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Prediction of an Extended Ferroelectric Clathrate
Li Zhu1, Timothy A Strobel1, R E Cohen1
1Extreme Materials Initiative, Earth and Planets Laboratory, Carnegie Institution for Science, 5251 Broad Branch Road NW, Washington, D.C. 20015, USA.
Abstract:
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host-guest clathrate structure. This ferroelectric clathrate, with composition ScB_{3}C_{3}, exhibits high polarization density and low mass density compared with widely used commercial ferroelectrics. Molecular dynamics simulations show spontaneous polarization with a moderate above-room-temperature T_{c} of ∼370 K, which implies large susceptibility and possibly large electrocaloric and piezoelectric constants at room temperature. Our findings open the possibility for a new class of ferroelectric materials with potential across a broad range of applications.
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