Abstract
The CALPHAD (CALculation of PHAse Diagram) approach provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design. Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands for high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need for high-throughput calculations, we developed Equilipy an open-source Python package for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations throughout multiple processors and nodes based on the given NTP input conditions namely elemental compositions (N), temperature (T), and pressure (P). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica, with a new Gibbs energy minimization algorithm. We have revised and implemented the algorithm, originally developed by Capitani and Brown in 1987 to enhance the calculation stability and performance.
