Phonon anomalies as predictors of Tc
Mackinnon, Ian D.R., Talbot, Peter Cade, & Alarco, Jose A. (2016) Phonon anomalies as predictors of Tc. In 5th Annual World Congress of Advanced Materials, 6-8 June 2016, Chongquing International Convention and Exhibition Centre, China. (Unpublished)
The refractory forms of boron show performance parameters that are critical for future technological applications such as superconductivity, thermo-electric and high temperature conduction. In this work, we focus on AlB2-type structures – their synthesis and DFT model calculations. We synthesise MgB2 and other diborides within parameter-controlled steel reactors at relatively low temperatures (~600oC) using intermediate borohydride compounds. In addition, we use DFT calculations, and the presence of phonon anomalies, to provide insight into diborides and their superconducting properties. We use these two complementary approaches to design new compositions that are predicted to have superconducting transition temperature (Tc) values that, in some cases, exceed the value for MgB2. Similarly, the absence of a phonon anomaly in Phonon Dispersion plots implies limited or no capacity for superconductivity. Our evaluation of electron-phonon interactions using DFT models in this structure type offers the potential to target key compositions for electronic, photovoltaic and energy applications.
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