The aim of this project is to try and optimize the superconducting properties of ABxC(3-x) carbon-boron clathrates, strong candidates for high-temperature superconductivity at ambient pressure, using first-principles calculations and the Midgdal-Eliashberg theory of conventional superconductors.
INNOVATION POTENTIAL
The potential of this project is twofold: (a) predicting and selecting only few superconducting carbon-boron clathrates notably reduces the experimental effort, since many of them are difficult to stabilize both at high and ambient pressure. Thus, selecting few compounds allows a more efficient and tailored use of the laboratories; (b) the Virtual-Crystal Approximation (VCA) is well-known but not widely used, therefore we will implement and test different versions of it, in order to check its validity and eventually look for bugs in its already existing implementations .
OUTCOMES AND HIGH-IMPACT SCIENTIFIC ADVANCES EXPECTED
The outcome of this project can potentially revolutionize the world of superconductors and expand their application beyond cost-no-object products, in order to get to a more sustainable and efficient transmission of electricity. Carbon-boron clathrates are extremely promising candidates for high-temperature superconductivity at room pressure and this project is the first thorough theoretical study of these compounds, thus paving the way for further theoretical and experimental research in this field.