exa-PD: A scalable high-performance workflow for multi-element phase diagram construction
This workflow addresses the computational bottleneck of constructing multi-element phase diagrams for materials scientists, enabling faster and more scalable calculations.
Exa-PD enables scalable construction of multi-element phase diagrams by parallelizing molecular dynamics and Monte Carlo simulations across a fine temperature-composition mesh, achieving strong scalability with Parsl. The workflow integrates with CALPHAD modeling to produce phase diagrams.
Exa-PD is a highly parallelizable workflow designed for the construction of multi-element phase diagrams (PDs). It uses standard sampling techniques, molecular dynamics (MD) and Monte Carlo (MC) as implemented in the LAMMPS package, to simultaneously sample multiple phases over a fine temperature-composition mesh for free-energy calculations. Parsl serves as the global workflow engine, coordinating large ensembles of MD and MC tasks to achieve massive parallelization with strong scalability. The resulting free energies of liquid and solid phases are then fed to CALPHAD modeling via the PyCalphad package to construct multi-element PDs.