Fig. 2. (a) Pairwise correlations of computational parameters: atomic radius deviations, lattice parameters, stabilization factors for miscible binary carbides, and electrochemical factors on different scales (top); correlations between different electronegativity scales (bottom) [64]. (b) Atomic size difference and atomic mass difference vs. thermal conductivity (left) and thermal expansion coefficient (right) at 1100°C [67]. (c) DFT (Density Functional Theory)-computed formation energies of the six model cation arrangements relative to the DFT-derived ground-state cation arrangement (left); oxide compositions are sorted in descending order of the highest DFT-computed formation energy relative to the ground state (right) [60]. (d) Workflow of machine learning for HECs. [68].
Other figure/table from this article
