Computational Tools for the Generation and Visualization of High-Dimensional Phase Diagrams

We present an array of software tools enabling the construction of high-dimensional Calphad databases from first-principles calculations. These tools span the full spectrum of the accuracy vs. computational requirements trade-off, thus fulfilling the needs of both high-throughput efforts and more targeted high-precision modeling. This is accomplished through a generalization of the Special Quasirandom Structure formalism to include short-range order effects and its integration into the Calphad-type compound energy formalism. Another key element is the generalization of the lattice dynamics calculations to allow for a rigorous handling of mechanical instabilities that is consistent with the Calphad formalism. We finally showcase a new visualization tool enabling interactive exploration of 3D cross-section of higher-dimensional phase diagrams and propose a novel way to represent tie-lines in these settings. Applications to high-entropy refractory alloy design are presented.